[ CAS No. 680596-79-6 ] {[proInfo.proName]}

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2D 3D

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Quality Control of [ 680596-79-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 680596-79-6 ]

SDS Specification

Alternatived Products of [ 680596-79-6 ]

Product Details of [ 680596-79-6 ]

CAS No. :	680596-79-6	MDL No. :	MFCD04115656
Formula :	C₁₄H₂₃BO₄	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JCHWHOHZZYWUMP-UHFFFAOYSA-N
M.W :	266.14	Pubchem ID :	3697076
Synonyms :

Calculated chemistry of [ 680596-79-6 ] Expand+

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	73.86
TPSA :	36.92 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.73
Log Po/w (WLOGP) :	2.47
Log Po/w (MLOGP) :	1.16
Log Po/w (SILICOS-IT) :	1.65
Consensus Log Po/w :	1.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.51
Solubility :	0.815 mg/ml ; 0.00306 mol/l
Class :	Soluble
Log S (Ali) :	-2.12
Solubility :	2.01 mg/ml ; 0.00756 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.92
Solubility :	0.32 mg/ml ; 0.0012 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.38

Safety of [ 680596-79-6 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 680596-79-6 ]

* 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 [ 680596-79-6 ]
Downstream synthetic route of [ 680596-79-6 ]

[ 680596-79-6 ] Synthesis Path-Upstream 1~2

1
[ 680596-79-6 ]
[ 40503-87-5 ]

Reference： [1] Patent: WO2018/54365, 2018, A1,

2
[ 680596-79-6 ]
[ 84892-43-3 ]

Reference： [1] Patent: WO2018/54365, 2018, A1,

[ 680596-79-6 ] Synthesis Path-Downstream 1~9

1
[ 680596-79-6 ]
[ 15540-81-5 ]
[ 1202389-28-3 ]

Yield	Reaction Conditions	Operation in experiment
	With cesium fluoride;tetrakis(triphenylphosphine) palladium(0); In methanol; 1,2-dimethoxyethane; at 130℃; for 0.25h;microwave;Product distribution / selectivity;	Intermediate 9 8-(2,5-dimethyl-4-nitrophenyl)-l,4-dixoaspiror4.51dec-7-ene [0090] A mixture of 4,4,4,4-tetramethyl-2-(l,4-dioxaspiro[4.5]dec-7-en-8-yl)- 1,3,2-dixoaborolane (200 mg, 0.86 mmol), l-bromo-2,5-dimethyl-4-nitrobenzene (228 <n="36"/>mg, 0.86 mmol), tetrakis(triphenylphosphine)palladium(0) (98 mg, 0.09 mmol), and cesium fluoride (392 mg, 2.58 mmol) in a mixture of 1,2-dimethoxyethane (2 mL) and methanol (1 mL) was degassed for 5 min, and then heated at 1300C in a microwave reactor for 15 min. The reaction was concentrated in vacuo, and purified by silica chromatography (EtOAC/hexanes: 3/7) to afford 8-(2,5-dimethyl-4-nitrophenyl)-l,4- dixoaspiro[4.5]dec-7-ene; ESMS m/z 290.2 (M + H+).

Reference： [1]Patent: WO2009/158431,2009,A2 .Location in patent: Page/Page column 34-35

2
[ 40263-57-8 ]
[ 680596-79-6 ]
[ 1252690-48-4 ]

Yield	Reaction Conditions	Operation in experiment
		8-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-1,4-dioxa-spiro[4.5]dec-7-ene (prepared as described in PCT Int. Appl. WO2006064189, 0.292 g, 1.10 mmol), <strong>[40263-57-8]2-iodo-3-hydroxypyridine</strong> (Aldrich, 0.177 g, 0.801 mmol), and tetrakis (triphenylphosphino)palladium(0) (Aldrich, 0.048 g, 0.042 mmol) were dissolved in 1,4-dioxane (9 mL), treated with 2M aqueous Na2CO3 (2.0 mL, 4.0 mmol), bubbled with argon for a few minutes, and heated to 100 C. under reflux condenser for 24 h. After cooling to ambient temperature, the reaction was diluted with water (30 mL), extracted thrice with dichloromethane, aqueous layer acidified to ca. pH 7, extracted twice more with dichloromethane, and the combined organic layers washed with brine, dried over Na2SO4, filtered, and concentrated in vacuo to give an orange oil. This was purified by thin layer chromatography on silica gel (EtOAc) to give the title compound as a yellow solid.1H NMR (400 MHz, CHLOROFORM-d) δ 8.16 (dd, J=4.5, 1.3 Hz, 1H), 7.22 (dd, J=8.1, 1.3 Hz, 0H), 7.07 (dd, J=8.2, 4.7 Hz, 1H), 5.95-6.09 (m, 2H), 4.03 (s, 4H), 2.73 (dddd, J=6.4, 4.4, 2.2, 2.0 Hz, 2H), 2.49 (d, J=2.8 Hz, 2H), 1.96 (t, J=6.6 Hz, 2H). ESI-MS (m/z): Calcd. For C13H15NO3: 233. found: 234 (M+H).
	With sodium carbonate;tetrakis(triphenylphosphine) palladium(0); In 1,4-dioxane; water; at 100℃; for 24h;Inert atmosphere;	Example 1 : N-( l-(4-( 3-hvdroxypyridin-2-yl)cvclohexyl)azetidin-3-yl)-2-( ( 6- ftrifluoromethyl) uinazolin-4-yl)amino)acetamideStep A: 2-(l,4-Dioxa-spiro[4.5]dec-7-en-8-yl)-pyridin-3-ol; 8-(4,4,5,5-Tetramethyl-[l,3,2]dioxaborolan-2-yl)-l,4-dioxa-spiro[4.5]dec-7-ene(prepared as described in PCT Int. Appl. WO2006064189, 0.292 g, 1.10 mmol), 2-iodo-3- hydroxypyridine (Aldrich, 0.177 g, 0.801 mmol), and tetrakis (triphenylphosphino)palladium(O) (Aldrich, 0.048 g, 0.042 mmol) were dissolved in 1,4-dioxane (9 mL), treated with 2M aqueous Na2C03 (2.0 mL, 4.0 mmol), bubbled with argon for a few minutes, and heated to 100 C under reflux condenser for 24 h. After cooling to ambient temperature, the reaction was diluted with water (30 mL), extracted thrice with dichloromethane, aqueous layer acidified to ca. pH 7, extracted twice more with dichloromethane, and the combined organic layers washed with brine, dried over Na2S04, filtered, and concentrated in vacuo to give an orange oil. This was purified by thin layer chromatography on silica gel (EtOAc) to give the title compound as a yellow solid. 1H NMR (400 MHz, CHLOROFORM-d) δ 8.16 (dd, J=4.5, 1.3 Hz, 1 H), 7.22 (dd, J=8.1, 1.3 Hz, 0 H), 7.07 (dd, J=8.2, 4.7 Hz, 1 H), 5.95 - 6.09 (m, 2 H), 4.03 (s, 4 H), 2.73 (dddd, J=6.4, 4.4, 2.2, 2.0 Hz, 2 H), 2.49 (d, J=2.8 Hz, 2 H), 1.96 (t, J=6.6 Hz, 2 H). ESI-MS (m/z): Calcd. For Ci3Hi5N03: 233; found: 234 (M+H).

Reference： [1]Patent: US2010/267688,2010,A1 .Location in patent: Page/Page column 40
[2]Patent: WO2011/159854,2011,A1 .Location in patent: Page/Page column 49-50

3
[ 680596-79-6 ]
[ 16932-45-9 ]
8-(2,6-dimethoxyphenyl)-1,4-dioxaspiro[4.5]dec-7-ene [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
90%	With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In 1,4-dioxane; water; at 80℃; for 10h;Inert atmosphere; Microwave irradiation;	General procedure: In a 20 mL microwave tube 0.75 mmol (1 equiv.) of the boron ester 26 was dissolved in 10 mL of dioxane and 5 mol% of Pd(PPh3)4 was added along with 0.75 mmol (1 equiv.) of the corresponding arylbromide. Next, 8 equivalents of 2 M Na2CO3 in H2O solution was added and the reaction mixture was flushed with N2 gas and capped. The reaction mixture was heated in the microwave for 10 hours at 80 C. Upon completion, the reaction mixture was partitioned between DCM/H2O and the organic layer was dried over MgSO4. Column chromatography was performed with DCM as eluent.

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2014,vol. 24,p. 5377 - 5380

4
[ 680596-79-6 ]
[ 75676-72-1 ]
8-(3-chloro-4-methoxyphenyl)-1,4-dioxaspiro[4.5]dec-7-ene [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
60.7%	With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; caesium carbonate; In 1,4-dioxane; at 90℃; for 3h;	To a solution of <strong>[75676-72-1]2-chloro-4-iodo-1-methoxybenzene</strong> (2.68 g, 10 mmoL) in 1, 4-dioxane (100 mL) was added 4, 4, 5, 5-tetramethyl-2- (1, 4-dioxaspiro [4.5] dec-7-en-8-yl) -1, 3, 2-dioxaborolane (2.66 g, 10 mmol) , Pd (dppf) Cl2(0.73 g, 1 mmol) and Cs2CO3(6.4 g, 20 mmol) and the mixture was heated at 90 for 3 hours. Then evaporated the solvent under reduced pressure and the residue was purified by column chromatography (PE: EA=5: 1) to give product as a yellow solid (1.7 g in 60.7%yield) .

Reference： [1]Patent: WO2018/54365,2018,A1 .Location in patent: Paragraph 0847; 0848

5
[ 680596-79-6 ]
[ 156150-67-3 ]
8-(3-chloro-4-fluorophenyl)-1,4-dioxaspiro[4.5]dec-7-ene [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; caesium carbonate; In 1,4-dioxane; at 95℃; for 2h;	A mixture of <strong>[156150-67-3]2-chloro-1-fluoro-4-iodobenzene</strong> (7.0 g, 27.3 mmol), 4, 4, 5, 5-tetramethyl-2- (1, 4-dioxaspiro [4.5] dec-7-en-8-yl) -1, 3, 2-dioxaborolane (7.2 g, 27.1 mmol), Pd (dppf) Cl2 (1.0 g, 1.36 mmol) and Cs2CO3 (14.0 g, 42.9 mmol) in 1, 4-dioxane (200 mL) was heated at 95 for 2 hours. The mixture was filtered and the filtrate was concentrated and the resulted residue was purified by column chromatography (PE: EA=50: 1 to 20: 1) to give product (3.8 g, crude) as a colorless oil.

Reference： [1]Patent: WO2018/54365,2018,A1 .Location in patent: Paragraph 0374; 0375; 0670; 0671

6
[ 680596-79-6 ]
[ 101335-11-9 ]
8-(2-chloro-4-fluorophenyl)-1,4-dioxaspiro[4.5]dec-7-ene [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
39.8%	With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; caesium carbonate; In 1,4-dioxane; at 95℃;	To a solution of <strong>[101335-11-9]2-chloro-4-fluoro-1-iodobenzene</strong> (7.7 g, 30 mmoL) in 1, 4-dioxane (150 mL) was added 4, 4, 5, 5-tetramethyl-2- (1, 4-dioxaspiro [4.5] dec-7-en-8-yl) -1, 3, 2-dioxaborolane (8 g, 30 mmol), Pd (dppf) Cl2 (2.2 g, 3 mmol) and Cs2CO3 (14.7 g, 45 mmol) and the mixture was heated at 95 overnight. The mixture was cooled to room temperature, diluted with water (100 mL), extracted with ethyl acetate (80 mL3), washed with brine, dried over Na2SO4, filtered and filtrate was evaporated under reduced pressure. The residue was purified by column chromatography (PE: EA=100: 1) to give product as a solid (3.2 g in 39.8% yield).

Reference： [1]Patent: WO2018/54365,2018,A1 .Location in patent: Paragraph 0681; 0682

7
[ 680596-79-6 ]
[ 38573-88-5 ]
[ 196960-05-1 ]

Yield	Reaction Conditions	Operation in experiment
76%	With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; caesium carbonate; In 1,4-dioxane; at 70℃; for 5h;	To a solution of <strong>[38573-88-5]1-<strong>[38573-88-5]bromo-2,3-difluorobenzene</strong></strong> (5 g, 26 mmol) in 1, 4-dioxane (150 mL) was added 4, 4, 5, 5-tetramethyl-2- (1, 4-dioxaspiro [4.5] dec-7-en-8-yl) -1, 3, 2-dioxaborolane (7 g, 68 mmol), Pd (dppf) Cl2 (1.9 g, 2.6 mmol) and Cs2CO3 (12.5 g, 26 mmol) and the mixture was heated at 70 for 5 hours. Then evaporated the solvent under reduced pressure and the residue was purified by column chromatography (PE: EA=5: 1) to give product as an oil (5 g in 76% yield).

Reference： [1]Patent: WO2018/54365,2018,A1 .Location in patent: Paragraph 0703; 0704

8
[ 680596-79-6 ]
[ 661463-17-8 ]
6-fluoro-4-(1,4-dioxaspiro[4.5]indole-7-en-8-yl)quinoline [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
82%	With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium carbonate; In 1,4-dioxane; water; at 100℃; for 2h;Inert atmosphere;	The compound <strong>[661463-17-8]4-bromo-6-fluoroquinoline</strong> 3a (5 g, 22.12 mmol),4,4,5,5-tetramethyl-2-(1,4-dioxaspiro[4.5]dec-7-ene-8-yl)-1,3,2-dioxaborolan (6.5 g, 24.3 mmol), potassium carbonate (6.1 g, 44.24 mmol),[1,1'-bis(diphenylphosphino)ferrocene]palladium dichloride dichloromethane complex (0.9 g, 1.1 mmol), 1,4-dioxane (50 ml) and water ( 10 ml) was mixed at room temperature, then heated to 100 C under a nitrogen atmosphere and stirring was continued for 2 hours. After cooling to room temperature, the solvent was removed under reduced pressure.The residue was purified by silica gel column chromatography(petroleum ether/ethyl acetate = 3/1), To give the desired product 6-fluoro-4-(1,4-dioxaspiro[4.5]indole-7-en-8-yl)quinoline 3b (5.2g, pale yellow solid), yield: 82%.
	With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In 1,4-dioxane; at 100℃;Inert atmosphere;	To a stirred solution of 3.92 g (17.4 mmol) of <strong>[661463-17-8]4-bromo-6-fluoroquinoline</strong> in 65 mL of 1 ,4- dioxane was added 7.2 g (52.2 mmol) of K2C03, 1 .0 g (0.87 mmol) of Pd(PPh3)4, and 6.0 g (22.6 mmol) of compound 1-2 at room temperature under Ar atmosphere. After addition of 13 mL of water, the reaction mixture was stirred at 100 C overnight under Ar atmosphere, and then cooled to room temperature. The mixture was concentrated under reduced pressure and the residue was diluted with 40 mL of ethyl acetate and filtered through Celite. The filter cake was washed with 30 mL of ethyl acetate, and the filtrate was concentrated to give a residue, which was purified by silica gel column chromatography eluting with 16% ethyl acetate in petroleum ether to afford compound 1-3. LC- MS: m/e = 286 [M+H]+.

Reference： [1]Patent: WO2019/101188,2019,A1 .Location in patent: Paragraph 0112; 0113
[2]Patent: CN109956927,2019,A .Location in patent: Paragraph 0108-0109
[3]Patent: WO2019/78968,2019,A2 .Location in patent: Page/Page column 37; 38; 39

9
[ 680596-79-6 ]
[ 13788-92-6 ]
C₁₇H₁₈N₂O₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With potassium phosphate; tetrakis(triphenylphosphine) palladium(0); In water; toluene; at 80℃;Inert atmosphere;	General procedure: A mixture of (4-iodophenyl)(methyl)sulfane (Compound 4A) (500 mg, 2 mmol), 4-bromophenylboronic acid (400 mg, 2 mmol), Na2CCh (636 mg, 6 mmol), and Pd(PPh3)4 (115 mg, 0.1 mmol) in toluene/EtOH/H20 (20/10/4 mL) was stirred at 80 C under nitrogen overnight The mixture was concentrated under reduced pressure. The residue was purified with flash column chromatography on silica gel (ethyl acetate in petroleum ether, 10% v/v) to afford Compound 4B. LC-MS (ESI) m/z: non-ionizable compound under routine conditions used. - NMR (CDCb, 500 MHz): d (ppm) 2.52 (s, 3H), 7.32 (d, J= 8.5 Hz, 2H), 7.43 (d, J= 8.5 Hz, 2H), 7.48 (d, J= 8.5 Hz, 2H), 7.55 (d, J= 8.5 Hz, 2H).
	With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium phosphate; In water; toluene;Inert atmosphere; Reflux;	General procedure: A mixture of 2,4-dibromothiazole (Compound 8A) (3.9 g, 16 mmol), 3,4- dichlorophenylboronic acid (3.05 g, 16 mol), Pd(dppf)Cl2 (0.7 g, 0.87 mmol), and cesium carbonate (15 g, 46 mmol) in DME (120 mL) and water (10 mL) was heated at reflux under nitrogen overnight. The reaction mixture was diluted with water (100 mL) and extracted with ethyl acetate (200 mL x 2). The combined extracts were washed with water (200 mL) and brine (200 mL), dried over anhydrous sodium sulfate, filtered, and concentrated. The residue was purified with flash column chromatography on silica gel (ethyl acetate in petroleum ether, from 0% to 10% v/v) to yield Compound 8B. LC-MS (ESI) m/z: 308 [M+H]+.

Reference： [1]Patent: WO2019/133770,2019,A2 .Location in patent: Paragraph 00514; 00515; 00516; 002172; 002173; 002174
[2]Patent: WO2020/257487,2020,A1 .Location in patent: Paragraph 00488; 00489; 002130; 002131

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P310	Immediately call a POISON CENTER or doctor/physician.
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. 680596-79-6 ] {[proInfo.proName]}

Quality Control of [ 680596-79-6 ]

Related Doc. of [ 680596-79-6 ]

Product Details of [ 680596-79-6 ]

Calculated chemistry of [ 680596-79-6 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 680596-79-6 ]

Application In Synthesis of [ 680596-79-6 ]

[ 680596-79-6 ] Synthesis Path-Upstream 1~2

[ 680596-79-6 ] Synthesis Path-Downstream 1~9

Technical Information

Related Functional Groups of [ 680596-79-6 ]

Organoboron

Alkenyls

Related Parent Nucleus of [ 680596-79-6 ]

Aliphatic Heterocycles

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 680596-79-6 ]

Related Parent Nucleus of
[ 680596-79-6 ]