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Quality Control of [ 411235-57-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 411235-57-9 ]

SDS Specification

Alternatived Products of [ 411235-57-9 ]

Product Details of [ 411235-57-9 ]

CAS No. :	411235-57-9	MDL No. :	MFCD04038750
Formula :	C₃H₇BO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WLVKDFJTYKELLQ-UHFFFAOYSA-N
M.W :	85.90	Pubchem ID :	2760897
Synonyms :

Calculated chemistry of [ 411235-57-9 ] Expand+

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	23.56
TPSA :	40.46 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.09
Log Po/w (WLOGP) :	-0.44
Log Po/w (MLOGP) :	-1.03
Log Po/w (SILICOS-IT) :	-1.32
Consensus Log Po/w :	-0.58

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.25
Solubility :	48.3 mg/ml ; 0.563 mol/l
Class :	Very soluble
Log S (Ali) :	-0.31
Solubility :	42.3 mg/ml ; 0.493 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.74
Solubility :	468.0 mg/ml ; 5.45 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.49

Safety of [ 411235-57-9 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 411235-57-9 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 411235-57-9 ]
Downstream synthetic route of [ 411235-57-9 ]

[ 411235-57-9 ] Synthesis Path-Upstream 1~1

1
[ 2142-63-4 ]
[ 411235-57-9 ]
[ 408359-52-4 ]

Yield	Reaction Conditions	Operation in experiment
94%	With potassium phosphate tribasic heptahydrate; C₄₅H₅₃ClFeNO₂PPd In water; toluene at 100℃; for 3 h; Inert atmosphere	General procedure: Potassium phosphate (0.75 mmol) and IIe (1 mol percent) was added to the solution of aryl halides (0.25 mmol) and cyclopropylboronic acid (0.5 mmol) in toluene (2.0 mL) and water (100 μL). The mixture was heated to 100 °C for a proper time under nitrogen atmosphere and cooled to room temperature. Water (10 mL) was added and the mixture was extracted with EtOAc (3.x.15 mL), evaporated and purified by chromatography on silica gel.

Reference： [1] Tetrahedron, 2012, vol. 68, # 3, p. 900 - 905
[2] Patent: WO2016/201168, 2016, A1, . Location in patent: Paragraph 0703
[3] Patent: WO2017/214505, 2017, A1, . Location in patent: Paragraph 000559; 000560

[ 411235-57-9 ] Synthesis Path-Downstream 1~14

1
[ 411235-57-9 ]
[ 820236-81-5 ]
[ 1352133-13-1 ]

Yield	Reaction Conditions	Operation in experiment
99%	With potassium phosphate;tetrakis(triphenylphosphine) palladium(0); In water; toluene; for 2.5h;Inert atmosphere; Reflux;	Step 2: Synthesis of methyl 2-cyclopropyl-6-fluorobenzoate (3).[00365] Methyl 2-bromo-6-fluorobenzoate (2, 11.29 g, 48.5 mmol), cyclopropylboronic acid (6.24 g, 72.7 mmol), K3PO4 (30.85 g, 145.4 mmol) and Pd(PPh3)4 (2.80 g, 2.4 mmol) were mixed under argon in a degassed mixture of toluene and water (20:1, 160 mL). The resulting brown suspension was heated at reflux for 2.5 h, cooled, filtered through Celite, and evaporated. The residue was partitioned between ethyl acetate (150 mL) and brine (150 mL). The layers were separated and organic layer was dried over magnesium sulfate and evaporated. The oily residue was suspended in hexane and the solid was removed by filtration. Evaporation of the filtrate afforded the title compound (9.30 g, 47.9 mmol, 99%) as a light brown oil.
99%	With potassium phosphate; tetrakis(triphenylphosphine) palladium(0); In water; toluene; for 2.5h;Inert atmosphere; Reflux;	[00500] Methyl 2-bromo-6-fluorobenzoate (38) (11.29 g, 48.5 mmol), cyclopropylboronic acid (6.24 g, 72.7 mmol), K3P04 (30.85 g, 145.4 mmol) and Pd(PPh3)4 (2.80 g, 2.4 mmol) were mixed under argon in a degassed mixture of toluene and water (20: 1, 160 mL). The resulting brown suspension was heated at reflux for 2.5 h, cooled, filtered through Celite, and evaporated. The residue was partitioned between ethyl acetate (150 mL) and brine (150 mL). The layers were separated and organic layer was dried over magnesium sulfate and evaporated. The oily residue was suspended in hexane and the solid was removed by filtration. Evaporation of the filtrate afforded the title compound (9.30 g, 47.9 mmol, 99%) as a light brown oil.

Reference： [1]Patent: WO2011/156786,2011,A2 .Location in patent: Page/Page column 128
[2]Patent: WO2013/86451,2013,A2 .Location in patent: Paragraph 00500

2
[ 26163-07-5 ]
[ 411235-57-9 ]
[ 1245645-43-5 ]

Yield	Reaction Conditions	Operation in experiment
80%	With potassium phosphate tribasic heptahydrate; C45H53ClFeNO2PPd; In water; toluene; at 100℃; for 6h;Inert atmosphere;	General procedure: Potassium phosphate (0.75 mmol) and IIe (1 mol %) was added to the solution of aryl halides (0.25 mmol) and cyclopropylboronic acid (0.5 mmol) in toluene (2.0 mL) and water (100 muL). The mixture was heated to 100 C for a proper time under nitrogen atmosphere and cooled to room temperature. Water (10 mL) was added and the mixture was extracted with EtOAc (3×15 mL), evaporated and purified by chromatography on silica gel.

Reference： [1]Tetrahedron,2012,vol. 68,p. 900 - 905

3
[ 16115-08-5 ]
[ 411235-57-9 ]
[ 1362054-25-8 ]

Reference： [1]Synthetic Communications,2012,vol. 42,p. 1341 - 1348

4
[ 3177-20-6 ]
[ 411235-57-9 ]
[ 1401350-08-0 ]

Yield	Reaction Conditions	Operation in experiment
26%	With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium phosphate; In tetrahydrofuran; for 4h;Inert atmosphere; Reflux;	To a solution of <strong>[3177-20-6]methyl 2,4-dichloropyrimidine-5-carboxylate</strong> (852 mg, 4 mmol) and cyclopropylboronic acid (344 mg, 4 mmol) in THF (10 mL) was added K3PO4 (3.1g, 12 mmol) followed by Pd(dppf)Cl2 (292 mg, 0.4 mmol) under N2. The mixture was refluxed for 4 h until the material was disappeared. The reaction mixture was cooled to rt. THF was removed under vacuum. Water (20 mL) was added and the mixture was extracted with EtOAc (20 mL X 3). The organic layers were dried over anhydrous Na2S04, filtered and concentrated under vacuum. The residue was purified by preparative TLC to afford methyl 2-chloro-4-cyclopropylpyrimidine-5-carboxylate (220 mg, 26percent yield) as a white solid.
26%	In tetrahydrofuran; water;	(S)-(4-cyclopropyl-2-(8-(hydroxymethyl)-1-isopropyl-7-(methylsulfonyl)-3,4-dihydrobenzo[4,5]imidazo[1,2-a]pyrazin-2 (1H)-yl)pyrimidin-5-yl)methanol To a solution of <strong>[3177-20-6]methyl 2,4-dichloropyrimidine-5-carboxylate</strong> (852 mg, 4 mmol) and cyclopropylboronic acid (344 mg, 4 mmol) in THF (10 mL) was added K3PO4 (3.1 g, 12 mmol) followed by Pd(dppf)Cl2 (292 mg, 0.4 mmol) under N2. The mixture was refluxed for 4 h until the material was disappeared. The reaction mixture was cooled to rt. THF was removed under vacuum. Water (20 mL) was added and the mixture was extracted with EtOAc (20 mL*3). The organic layers were dried over anhydrous Na2SO4, filtered and concentrated under vacuum. The residue was purified by preparative TLC to afford methyl 2-chloro-4-cyclopropylpyrimidine-5-carboxylate (220 mg, 26percent yield) as a white solid.
26%	With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate; In tetrahydrofuran; at 20℃; for 4h;Inert atmosphere; Reflux;	To a solution of <strong>[3177-20-6]methyl 2,4-dichloropyrimidine-5-carboxylate</strong> (852 mg, 4 mmol) and cyclopropylboronic acid (344 mg, 4 mmol) in THF (10 mL) was added K3PO4 (3.1g, 12 mmol) followed by Pd(dppf)Cl2 (292 mg, 0.4 mmol) under N2. The mixture was refluxed for 4 h until the material was disappeared. The reaction mixture was cooled to rt. THF was removed under vacuum. Water (20 mL) was added and the mixture was extracted with EtOAc (20 mL X 3). The organic layers were dried over anhydrous Na2S04, filtered and concentrated under vacuum. The residue was purified by preparative TLC to afford methyl 2-chloro-4-cyclopropylpyrimidine-5-carboxylate (220 mg, 26percent yield) as a white solid.

26%

In tetrahydrofuran; water;

Example 20 (R)-(4-cyclopropyl-2-(8-(hydroxymethyl)-1-isopropyl-7-(methylsulfonyl)-3,4-dihydrobenzo[4,5]imidazo[1,2-a]pyrazin-2(1H)-yl)pyrimidin-5-yl)methanol and (S)-(4-cyclopropyl-2-(8-(hydroxymethyl)-1-isopropyl-7-(methylsulfonyl)-3,4-dihydrobenzo[4,5]imidazo[1,2-a]pyrazin-2(1H)-yl)pyrimidin-5-yl)methanol To a solution of <strong>[3177-20-6]methyl 2,4-dichloropyrimidine-5-carboxylate</strong> (852 mg, 4 mmol) and cyclopropylboronic acid (344 mg, 4 mmol) in THF (10 mL) was added K3PO4 (3.1 g, 12 mmol) followed by Pd(dppf)Cl2 (292 mg, 0.4 mmol) under N2. The mixture was refluxed for 4 h until the material was disappeared. The reaction mixture was cooled to rt. THF was removed under vacuum. Water (20 mL) was added and the mixture was extracted with EtOAc (20 mL*3). The organic layers were dried over anhydrous Na2SO4, filtered and concentrated under vacuum. The residue was purified by preparative TLC to afford methyl 2-chloro-4-cyclopropylpyrimidine-5-carboxylate (220 mg, 26percent yield) as a white solid.

Reference： [1]Patent: WO2013/138568,2013,A1 .Location in patent: Page/Page column 93
[2]Patent: US2015/250787,2015,A1
[3]Patent: WO2015/195922,2015,A1 .Location in patent: Paragraph 00188
[4]Patent: US2016/113930,2016,A1

5
[ 43192-34-3 ]
[ 411235-57-9 ]
4-cyclopropyl-3-methoxy-benzaldehyde [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
3.3 g	With potassium phosphate; palladium diacetate; tricyclohexylphosphine; In water; toluene;Inert atmosphere;	To a mixture of 4-bromo-3-methoxy-benzaldeyde (5.0 g, 23.38 mmol), cyclopropylboronic acid (3 g, 35 mmol) and potassium phosphate (17.3 g, 81.83 mmol) in toluene (100 mL) was added water (10 mL), tricyclohexylphosphine (0.65 g, 2.33 mmol) and palladium (II) acetate (260 mg, 1.16 mmol). The reaction mixture was heated at reflux under argon atmosphere overnight. The reaction was cooled, and then diluted with ethyl acetate. The organic layer was washed with water and brine, and then dried over anhydrous sodium sulfate and then concentrated in vacuo. The residue was purified by column chromatography to give 4-cyclopropyl-3-methoxy-benzaldehyde (3.3 g).
3.3 g	With potassium phosphate; palladium diacetate; tricyclohexylphosphine; In water; toluene;Inert atmosphere; Reflux;	Step 1: Preparation of 4-eyelopropyI-3-methoxy-benzaIdehyde To a mixture of 4-bromo-3-methoxy-benzaldeyde (5.0 g, 23.38 mmol), cyclopropylboronic acid (3 g, 35 mmol) and potassium phosphate ( 17.3 g, 81.83 mmol) in toluene ( 100 ml.) was addcd water ( 1 0 mL), tricyclohexylphosphine (0.65 g, 2.33 mmol) and palladium ( I I ) acetate (260 mg. 1 . 1 6 mmol). The react ion mixture was heated at reflux under argon atmosphere overnight. The reaction was cooled, and then diluted with ethyl acetate. The organic layer was washed with water and brine, and then dried over anhydrous sodium sulfate and then concentrated in vacuo. The residue was purified by column chromatography to give 4- cyelopropyl-3-mcthoxy-benzaldehydc (3.3 g).

Reference： [1]Patent: US2015/210682,2015,A1 .Location in patent: Paragraph 1238; 1239
[2]Patent: WO2015/113990,2015,A1 .Location in patent: Page/Page column 160; 161

6
[ 25475-67-6 ]
[ 411235-57-9 ]
[ 1400701-71-4 ]

Yield	Reaction Conditions	Operation in experiment
66%	With potassium phosphate; palladium diacetate; tricyclohexylphosphine; In water; toluene; at 100℃; for 4h;Inert atmosphere;	A mixture of the compound obtained in (1) (5.74 g,25.7 mmol), cyclopropylboronic acid (6.63 g, 77.2 mmol), tricyclohexylphosphine (1.44 g, 5.13 mmol), palladium(II) acetate (578 mg, 2.57 mmol), and tripotassium phosphate (19.1 g, 90.0 mmol) in. toluene (130 ml,) and water (6.5 mE) was stirred at 100° C. for 4 hours under argon atmosphere. To the reaction mixture were added water and ethyl acetate, insoluble material was filtered off, and the filtrate was washed with saturated saline. The organic layer was dried over sodium sulfate, filtered, and the filtrate was concentrated under reduced pressure. The obtained brown oil was purified by an NH silica gel column chromatography (hexane:chloroform=70:30? 0:100). The obtained yellow solid was suspended in a mixed solvent of ethyl acetate and diisopropylether, stirred, and then collected by filtration to give 4-cyclopropylisoquinoline-3-amine (3.11 g, 66percent) as a pale yellow solid.APCI-MS mlz: 185 [M+H]

Reference： [1]Patent: US2015/307454,2015,A1 .Location in patent: Paragraph 0540; 0542; 0543

7
[ 957207-58-8 ]
[ 411235-57-9 ]
methyl 4-cyclopropyl-2-(trifluoromethyl)benzoate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With potassium phosphate; tetrakis(triphenylphosphine) palladium(0); In water; toluene; at 20 - 110℃; for 7.0h;Inert atmosphere;	To a solution of <strong>[957207-58-8]methyl 4-bromo-2-(trifluoromethyl)benzoate</strong> (537 mg, 1.67 mmol) in 13 mL of toluene was added at room temperature cyclopropylboronic acid (220 mg, 2.56 mmol), K3PO4 (641 mg, 3.02 mmol), water (0.4 mL) and Pd(Ph3)4 (193 mg, 0.167 mmol) and the resulting mixture was degassed for 10 minutes with a stream of N2. The reaction mixture was stirred at 110 C for 7 hours. Water was added and product was extracted with ethyl acetate (three times). The collected organic layers were dried over Na2SO4, filtered and evaporated in high vacuum to yield methyl 4-cyclopropyl-2-(trifluoromethyl)benzoate (crude, 802 mg) as agrey solid. MS found for C12H11F3O2 as (M+H)+ 245.0.

Reference： [1]Patent: WO2016/196776,2016,A2 .Location in patent: Paragraph 00894

8
[ 39795-60-3 ]
[ 411235-57-9 ]
C₁₄H₁₃N [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2017,vol. 139,p. 9152 - 9155

9
[ 63927-22-0 ]
[ 411235-57-9 ]
8-cyclopropylisoquinoline [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2017,vol. 139,p. 9767 - 9770

10
[ 1046816-75-4 ]
[ 411235-57-9 ]
C₈H₁₀N₂O [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
9%	With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In 1,4-dioxane; water; at 100℃; for 3h;	General procedure: To a solution of and halide in the indicated solvent is added boronic acid or ester, carbonate base, and palladium catalyst at room temperature. After stirring at 100 °C overnight, the mixture is cooled and concentrated.Following Procedure B using 5 (200 mg, I .4 mmoi), cyciopropyihoronic acid(356 rng, 4.15 mmol), sodium carbonate (440 rng, 4.15 rnrnoi), dioxane (10 rnL), water (1rnL), and Pd(PPh3)4 (80 rng, 0.07 mrnoi), react at 10() °C for 3 hours and then purify withsilica gel column chromatography (EA:PE 1:10 to 10:1) to give 64 as a white solid (19 mg,9percent yield). (MS: [M+Hj1 151.1)

Reference： [1]Patent: WO2017/176812,2017,A1 .Location in patent: Paragraph 0215; 0296

11
[ 74204-00-5 ]
[ 411235-57-9 ]
3-cyclopropyl-5-methylphenol [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
36.6%	With potassium phosphate; palladium diacetate; tricyclohexylphosphine; In water; toluene; at 100℃;	To a solution of <strong>[74204-00-5]3-bromo-5-methylphenol</strong> (500 mg, 2.67 mmol), cyclopropylboronic acid (344 mg, 4.01 mmol), (3884) tricyclohexylphosphine (150 mg, 0.53 mmol) and potassium (3885) phosphate (1702 mg,. 8..02 mmol) in toluene .(10 mL) /water (2.00 mL) was added Pd(OAc)2 (60.0 mg, 0.27 mmol) at room temperature. The mixture was stirred at 100 °C under Ar overnight. The mixture was quenched with water and extracted with EtOAc. The organic layer was separated, washed with brine, dried over (3886) MgSO4 and concentrated in vacuo. The residue was purified by column chromatography (silica gel, eluted with 2percent - 30percent EtOAc in hexane) to give the title compound (144 mg, 0.972 mmol, (3887) 36.3percent) as a pale orange oil. (3888) 1H NMR (300 MHz, CDC13) 5:0.62-0.70 (2H, m) , 0.86-0.97 (2H, m) , 1.74-1.87 (1H, m) , 2.26 (3H, s) , 4.57 (1H, s), 6.33 (1H, s) , 6.43 (1H, s) , 6.49 (1H, s) .

Reference： [1]Patent: WO2018/30550,2018,A1 .Location in patent: Paragraph 0727

12
[ 116632-23-6 ]
[ 411235-57-9 ]
3-cyclopropyl-5-nitrophenol [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
62%	With potassium phosphate; palladium diacetate; triphenylphosphine; In water; toluene; at 100℃; for 16h;	3.0 g (13.76 mmol) of <strong>[116632-23-6]3-bromo-5-nitrophenol</strong> prepared in Step 213 2), 3.54 g (41.28 mmol) of 6 cyclopropylboronic acid, 8.8 g (41.28 mmol) of 7 potassium phosphate, 310 mg (1.38 mmol) of 8 palladium(II) acetate, and 1.1 g (4.13 mmol) of 9 triphenylphosphine were dissolved in a mixture of 30 mL of 10 toluene and 15 mL of 11 water, followed by stirring under reflux at a temperature of 100° C. for 16 hours. Once the reaction was complete, the mixture was cooled to room temperature, and the mixture was filtered using a celite filter. The resultant was washed with chloroform. An organic layer was separated therefrom, washed with water 2 times, and dried using anhydrous 201 sodium sulfate, followed by removal of a solvent under reduced pressure. The obtained residue was purified using MPLC (chloroform:methanol=20:1 (v/v)), and the resulting solution was concentrated under reduced pressure to thereby obtain 1.52 g of a desired compound at a yield of 62percent. (0391) 1H-NMR (300 MHz, DMSO-d6): delta 10.32 (s, 1H), 7.34 (s, 1H), 7.29 (s, 1H), 6.86 (s, 1H), 1.99 (m, 1H), 0.98 (m, 2H), 0.70 (m, 2H).

Reference： [1]Patent: US2019/31643,2019,A1 .Location in patent: Paragraph 0389-0391

13
[ 22300-52-3 ]
[ 411235-57-9 ]
4,5-dibromo-2-cyclopropyl-2H-1,2,3-triazole [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With 2-methylfuran; [2,2]bipyridinyl; copper diacetate; sodium carbonate; In 1,2-dichloro-ethane; at 80℃;	To a 20-L round- bottom flask were placed <strong>[22300-52-3]4,5-dibromo-2H-1,2,3-triazole</strong> (500 g, 2.20 mol), DCE (5 L), 2-methylfuran (5 L), cyclopropylboronic acid (379 g, 4.41 mol), Cu(OAc)2(401 g, 2.20 mol), 2,2-bipyridyl (344 g, 2.21 mol) and sodium carbonate (467 g,4.41 mol). The mixture was stirred overnight at 80 °C. After the reaction was cooled to room temperature, the mixture was filtered. The filtrate was concentrated under vacuum, dissolved in 5 L of EtOAc, washed with 2x1 L of 1 N hydrogen chloride and then with lxi L of brine, dried over sodium sulfate(Na2SO4), and concentrated under vacuum to afford the product.

Reference： [1]Patent: WO2019/75291,2019,A1 .Location in patent: Page/Page column 116; 266; 267

14
[ 20265-35-4 ]
[ 411235-57-9 ]
3-cyclopropyl-2-methoxypyridine [ No CAS ]

Reference： [1]Chemical Communications,2019,vol. 55,p. 9287 - 9290

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P311	Call a POISON CENTER or doctor/physician.
P312	Call a POISON CENTER or doctor/physician if you feel unwell.
P313	Get medical advice/attention.
P314	Get medical advice/attention if you feel unwell.
P315	Get immediate medical advice/attention.
P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
P331	Do NOT induce vomiting.
P332	IF SKIN irritation occurs:
P333	If skin irritation or rash occurs:
P334	Immerse in cool water/wrap n wet bandages.
P335	Brush off loose particles from skin.
P336	Thaw frosted parts with lukewarm water. Do not rub affected area.
P337	If eye irritation persists:
P338	Remove contact lenses, if present and easy to do. Continue rinsing.
P340	Remove victim to fresh air and keep at rest in a position comfortable for breathing.
P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
P360	Rinse immediately contaminated clothing and skin with plenty of water before removing clothes.
P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
P363	Wash contaminated clothing before reuse.
P370	In case of fire:
P371	In case of major fire and large quantities:
P372	Explosion risk in case of fire.
P373	DO NOT fight fire when fire reaches explosives.
P374	Fight fire with normal precautions from a reasonable distance.
P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
P377	Leaking gas fire: Do not extinguish, unless leak can be stopped safely.
P378
P380	Evacuate area.
P381	Eliminate all ignition sources if safe to do so.
P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
Storage
Code	Phrase
P401
P402	Store in a dry place.
P403	Store in a well-ventilated place.
P404	Store in a closed container.
P405	Store locked up.
P406	Store in corrosive resistant/ container with a resistant inner liner.
P407	Maintain air gap between stacks/pallets.
P410	Protect from sunlight.
P411
P412	Do not expose to temperatures exceeding 50 oC/ 122 oF.
P413
P420	Store away from other materials.
P422
P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
P403 + P235	Store in a well-ventilated place. Keep cool.
P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
Disposal
Code	Phrase
P501	Dispose of contents/container to ...
P502	Refer to manufacturer/supplier for information on recovery/recycling

Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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[ CAS No. 411235-57-9 ] {[proInfo.proName]}

Quality Control of [ 411235-57-9 ]

Related Doc. of [ 411235-57-9 ]

Product Details of [ 411235-57-9 ]

Calculated chemistry of [ 411235-57-9 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 411235-57-9 ]

Application In Synthesis of [ 411235-57-9 ]

[ 411235-57-9 ] Synthesis Path-Upstream 1~1

[ 411235-57-9 ] Synthesis Path-Downstream 1~14

Technical Information

Related Functional Groups of [ 411235-57-9 ]

Organoboron

Aliphatic Cyclic Hydrocarbons

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 411235-57-9 ]