[ CAS No. 90971-88-3 ] {[proInfo.proName]}

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2D 3D

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Quality Control of [ 90971-88-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 90971-88-3 ]

SDS Specification

Alternatived Products of [ 90971-88-3 ]

Product Details of [ 90971-88-3 ]

CAS No. :	90971-88-3	MDL No. :	MFCD00144764
Formula :	C₉H₉BrO₂	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PYRAZCQFEMNXJA-UHFFFAOYSA-N
M.W :	229.07	Pubchem ID :	15110996
Synonyms :

Calculated chemistry of [ 90971-88-3 ] Expand+

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.39
TPSA :	26.3 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.51
Log Po/w (XLOGP3) :	2.83
Log Po/w (WLOGP) :	2.54
Log Po/w (MLOGP) :	2.97
Log Po/w (SILICOS-IT) :	2.84
Consensus Log Po/w :	2.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.28
Solubility :	0.12 mg/ml ; 0.000523 mol/l
Class :	Soluble
Log S (Ali) :	-3.04
Solubility :	0.209 mg/ml ; 0.000912 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.72
Solubility :	0.0436 mg/ml ; 0.000191 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.63

Safety of [ 90971-88-3 ]

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

Application In Synthesis of [ 90971-88-3 ]

* 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 [ 90971-88-3 ]
Downstream synthetic route of [ 90971-88-3 ]

[ 90971-88-3 ] Synthesis Path-Upstream 1~1

1
[ 90971-88-3 ]
[ 1088994-22-2 ]

Reference： [1] Patent: CN105461699, 2016, A,

[ 90971-88-3 ] Synthesis Path-Downstream 1~7

1
[ 79-37-8 ]
[ 6967-82-4 ]
[ 90971-88-3 ]

Yield	Reaction Conditions	Operation in experiment
99%	In methanol; dichloromethane; N,N-dimethyl-formamide;	Example 86 6-(2-BROMO-5-METHYL-PHENYL)-N-(4-CHLORO-PHENYL)-[1,3,5]TRIAZINE-2,4-DIAMINE To a suspension of <strong>[6967-82-4]2-bromo-5-methyl-benzoic acid</strong> (3.0 g, 14 mmol) in dichloromethane (100 ml) was added a solution of oxalyl chloride in dichloromethane (2 M, 8 ml, 16 mmol) followed by N,N-dimethylformamide (5 drops). After stirring for 30 minutes, methanol (15 ml) was added. After stirring for 3 hours, the mixture was concentrated under reduced pressure. The residue was partitioned between ethyl acetate (200 ml) and saturated aqueous potassium carbonate solution (100 ml). The organic layer was concentrated under reduced pressure to provide methyl 2-bromo-5-methyl-benzoate (3.2 g, 99% yield).

Reference： [1]Patent: US2003/153570,2003,A1

2
[ 6967-82-4 ]
[ 90971-88-3 ]

Yield	Reaction Conditions	Operation in experiment
	In methanol; chloro-trimethyl-silane;	i 2-Bromo-5-methylbenzoic acid, methyl ester A solution of <strong>[6967-82-4]2-bromo-5-methylbenzoic acid</strong> (10 g) in trimethylsilyl chloride (30 ml) and methanol (100 ml) was stirred at room temperature overnight and evaporated. The residue was partitioned between ethyl acetate and sodium bicarbonate solution, dried (MgSO4) and evaporated. Yield 10.1 g. 1H NMR delta (CDCl3) 7.60(d,1H), 7.52(d,1H), 7.13(dd,1H), 3.92(s,3H), 2.33(s,3H).

Reference： [1]Patent: US6200981,2001,B1

3
[ 67-56-1 ]
[ 6967-82-4 ]
[ 90971-88-3 ]

Yield	Reaction Conditions	Operation in experiment
99%		To a suspension of compound 4 (2.15 g, 10 mmol) in dry DCM (40 mL) and DMF (0.2 mL) at 0 C was slowly added oxalyl chloride (1.3 mL, 15 mmol). After being stirred for 1 h at room temperature, the reaction mixture was treated with MeOH (20 mL) and then stirred for 3 h. The resulting solution was neutralized with saturated aqueous Na2CO3 (100 mL) and extracted with DCM (70 mL×2). The combined organic layer was washed with water (50 mL) and brine (50 mL), dried over anhydrous Na2SO4. The solvent was removed under reduced pressure and the residue was purified by chromatography on silica gel, eluting with petroleum ether/ethyl acetate (30:1), to afford compound 5 (2.27 g) as colorless oil in 99% isolated yield. 1H NMR (CDCl3, 400 MHz) delta 2.30 (s, 3H), 3.90 (s, 3H), 7.10 (dd, J=2.4, 8.4 Hz, 1H), 7.49 (d, J=8.0 Hz, 1H), 7.57 (d, J=2.0 Hz, 1H); 13C NMR (CDCl3, 100 MHz) delta 20.7, 52.4, 118.2, 131.7, 131.9, 133.5, 134.1, 137.3, 166.8.
96.1%	With sulfuric acid; for 16h;Reflux;	The <strong>[6967-82-4]2-bromo-5-methyl benzoic acid</strong> (10.75g, 50mmol) is added to 500 ml round bottom flask, with methanol (100 ml) to dissolve fully, and then slowly adding concentrated sulfuric acid (1.5 ml, 25mmol), reaction solution gradually heated up to reflow, reaction 16 hours. Stop reaction, to be reacted after cooling to room temperature, solvent evaporating under reduced pressure, the residue is dissolved in dichloromethane (200 ml) is dissolved, and with water (200 ml) and saturated salt water (100 ml) washing, separating the organic layer, drying with anhydrous sodium sulfate. Filtering, the filtrate concentrated under reduced pressure, the resulting residue is purified by silica gel column chromatography separation ((v/v)=200/1 petroleum ether/ethyl acetate) to obtain the title compound as a yellow oily matter (11.00g, 96.1%).
92%	With acetyl chloride; at 0 - 20℃;	Acetyl chloride (1.66 ml, 23.3 mmol) was added to a stirred solution of 2-bromo-5- methylbenzoic acid (2.00 g, 9.30 mmol) in MeOH (50 ml) at 0C. The reaction was then stirred at r.t. over night. More acetyl chloride (1 ml, 14.0 mmol) was added and the reaction was stirred for 24 hours. The solvent was removed in vacuo and the crude material was dissolved in Et02 (-100 ml) and washed with 0.5 M NaOH. The organic phase was dried over MgS04and removed in vacuo. Yield: 1.97 g (92%). ? NMR (400 MHz, DMSO~i 6): delta 2.33 (s, 3H), 3.94 (s, 3H), 7.13 (d, 1H), 7.52 (d, 1H), 7.60 (s, 1H) The ester from above (800 mg, 3.49 mmol) in dry 1,4 dioxane (15 ml) was added to bis(pinacolato)diboron (976 mg, 3.84 mmol) and AcOK (1.27 g, 12.9 mmol). The stirred mixture was flushed with argon and l,l'-bis(diphenylphosphino)ferrocene-palladium(II)dichloride (25.6 mg, 0.035 mmol) was added. The reaction was heated in a sealed flask at 100C for 3 hours then cooled and diluted with Et20. The organic phase was washed with water and brine, dried over MgSC>4 and removed in vacuo. The crude material was diluted with iso-hexane and purified by flash chromatography (20% EtOAc in iso-hexane, 200 ml silica). Yield: 697 mg (72%) as a colourless oil. 1H NMR (400 MHz, DMSO~i 6): delta 1.42 (s, 12H), 2.38 (s, 3H), 3.91 (s, 3H), 7.31- 7.35 (m, 1H), 7.38-7.43 (m, 1H), 7.76 (s, 1H). Argon was flushed through a stirred solution of intermediate D (120 mg, 0.217 mmol) and the pinacolester from above (150 mg, 0.543 mmol) in a mixture of toluene (3 ml) and MeOH (3 ml). K2C03 (150 mg, 0.543 mmol) and PEPPSI-iPr (19.8 mg, 0.027 mmol) were added and the reaction heated at 60C for 2 hours in a sealed flask. The solvents were removed in vacuo and the crude material was added dioxane (2 ml), water (2 ml) and 5 M NaOH (1 ml). The reaction was stirred at 80 C for 30 min. The mixture was cooled and concentrated. Some water and 1 M NH4HCO3 (until pH~10) were added and the mixture was purified by prep-HPLC (5-40% MeCN, in 50 mM NH3/NH4HCO3 buffer). The combined pure fractions were concentrated to dryness. The compound was dissolved in water (20 ml) and some 2 M HC1 was added. The solid was collected and washed several times with water and dried. Yield: 25 mg (18%); yellow solid. 1H NMR (400 MHz, DMSO-i/6): delta 2.37 (s, 6 H), 3.74 (s, 4 H), 7.10 (s, 2 H), 7.29 (s, 2 H), 7.36 - 7.44 (m, 4 H), 7.47 - 7.49 (m, 2 H). HPLC: Rt =1.82 mm, 100% (254 nm, 10-40% MeCN in 10 mM buffer, XBndge) and Rt =1.35 mm, 97% (400 nm, 10-90% MeCN in 10 mM buffer, XBndge). LC-MS: m/z = 650 (M + 18).

92%	With acetyl chloride; at 0 - 20℃;	Acetyl chloride (1.66 ml, 23.3 mmol) was added to a stirred solution of 2-bromo-5- methylbenzoic acid (2.00 g, 9.30 mmol) in MeOH (50 ml) at 0C. The reaction was then stirred at r.t. over night. More acetyl chloride (1 ml, 14.0 mmol) was added and the reaction was stirred for 24 hours. The solvent was removed in vacuo and the crude material was dissolved in Et02 (-100 ml) and washed with 0.5 M NaOH. The organic phase was dried over MgS04 and removed in vacuo. Yield: 1.97 g (92%). 1H NMR (400 MHz, DMSO-i?): delta 2.33 (s, 3H), 3.94 (s, 3H), 7.13 (d, 1H), 7.52 (d, 1H), 7.60 (s, 1H)
92%		Step 1: Preparation of methyl 2-bromo-5-methylbenzoate To a solution of <strong>[6967-82-4]2-bromo-5-methylbenzoic acid</strong> (215 mg, 1.0 mmol) in DCM (4 mL) and DMF (1 drop) at 0 C. was slowly added oxalyl chloride (0.13 mL, 1.5 mmol). The reaction mixture was stirred at rt for 1 h and to it was added additional oxalyl chloride (0.13 mL, 1.5 mmol). The reaction mixture was stirred for 1 h, added with MeOH (2 mL) and stirred for 6 h. The mixture was treated with Na2CO3 to pH of 9 and extracted with DCM (2*10 mL). The combined organic layers were washed with brine, dried over Na2SO4, filtered and concentrated under reduced pressure. The residue was purified by column chromatography over silica gel eluted with PE-EA (15:1) to give methyl 2-bromo-5-methylbenzoate (210 mg; yield 92%) as colorless oil. 1H NMR (400 MHz, CDCl3): delta 7.60 (d, J=1.6 Hz, 1H), 7.53 (d, J=8.8 Hz, 1H), 7.15 (q, J=3.2 Hz, 1H), 3.92 (s, 3H), 2.33 (s, 3H) ppm.
60%	With dimethyl sulfate; sodium hydroxide; for 0.5h;Reflux;	Dimethyl sulfate (2.2 mL, 21.1 mmol)was slowly dropped under stirring into a solution of <strong>[6967-82-4]2-bromo-5-methylbenzoic acid</strong> (3.78 g,17.6 mmol) in 22mLmethanolic NaOH. Themixturewas refluxed for 30min.After cooling,waterwas added and the solutionwas 3×extracted with diethyl ether. The combined extractswere washed twice with 5% aq NaHCO3 solution then with satd. NaCl solution and finallywith H2O. After drying over Na2SO4, the solvent was removed and the residue was purifiedby CC (Kieselgel, CH2Cl2). Yield: 2.4 g (10.5 mmol, 60%) light-yellow liquid. IR: nu =2952, 1736 (C O), 1435, 1300, 1252, 1205, 1030. 1H NMR (in agreement with lit.11): delta= 2.33 (s, 3H, CH3), 3.92 (s, 3H, OCH3), 7.13 (dd, 1H, J = 2.0 Hz/8.0 Hz, 4-H), 7.52 (d,1H, J = 8.0 Hz, 3-H), 7.59 (d, 1 H, J = 2.0 Hz, 6-H). 13C NMR (in agreement with lit.11):delta = 20.74 (OCH3), 52.40 (ArCH3), 118.23 (Cq, ar), 131.81, 131.87, 133.42, 134.06 (CHar),137.25 (Cq,ar), 166.29 (C O). MS: m/z (%) = 230 (37) [M]+, 228 (38) [M]+, 199(94) [M- OCH3]+, 197 (100) [M - OMe]+, 171 (23) [M - CO2CH3]+, 169 (25) [M - CO2CH3]+,91 (14) [C7H7]+, 90 (48), 89 (34), 63 (15). C9H9BrO2 (229.08): calcd. C 47.19, H 3.96, Br34.88, found C 47.01, H 3.97, Br 34.85.
	With sulfuric acid; In water; for 16h;Heating / reflux;	Example 16; Synthesis of <strong>[6967-82-4]2-bromo-5-methyl-benzoic acid</strong> methyl ester (Method 16.) 1 mL H2SO4 is added to <strong>[6967-82-4]2-bromo-5-methyl-benzoic acid</strong> (7.5 g, 70 mmol) in 75 mL methanol. The reaction mixture is refluxed 16 hours and cooled to room temperature. 100 mL saturated NaHCO3 (aq) is added. Methanol is removed in vacuo. The resulting mixture is extracted with ethyl acetate. The organic phase is washed with brine, dried with MgSO4 and concentrated in vacuo to give the title compound.
	With sulfuric acid; for 3h;Reflux;	Example 205] (1250) (1251) To the solution of 108 mg of <strong>[6967-82-4]2-bromo-5-methylbenzoic acid</strong> in 10 mL of methanol, 0.5 mL of concentrated sulfuric acid was added, and the resultant was heated at reflux for three hours. The reaction mixture was cooled to room temperature, and a saturated aqueous sodium bicarbonate solution and ethyl acetate were then added thereto. The organic layer was separated and dried over anhydrous magnesium sulfate, and the solvent was distilled off under reduced pressure to give methyl 2-bromo-5-methylbenzoate. (1252) To the obtained methyl 2-bromo-5-methylbenzoate, 110 mg of 1-benzyl-1H-indol-5-amine, 10 mg of tris(dibenzylideneacetone)dipalladium(0), 18 mg of 4,5'-bis(diphenylphosphino)-9,9'-dimethylxanthene, 342 mg of cesium carbonate and 4 mL of toluene were added, and the resultant was stirred at 190C for one hour and 30 minutes using microwave equipment. After cooling the reaction mixture to room temperature, the insoluble matter was filtered off and the solvent was distilled off under reduced pressure. The obtained residue was purified by silica gel column chromatography (gradient elution with hexane:ethyl acetate = 100:0-75:25) to give methyl 2-((1-benzyl-1H-indol-5-yl)amino)-5-methylbenzoate as a yellow oil. MS (ESI, m/z): 371 (M+H)+.
5.5 g	In water; at 70℃; for 24h;	In a 250 mL single-mouth flask, 5.00 g (23.26 mmol) of Compound 1 and 6.64 g (28.99 mmol) of Compound 2 were added, 150 mL of methanol was added, and the water separator was installed and refluxed at 70 for 24 hours to stop the reaction. After spin-drying the solvent, the reaction was washed with water several times and extracted with ethyl acetate. The ethyl acetate layer was purified by rotary column chromatography to obtain 5.5 g of compound 2 as an oil

Reference： [1]Tetrahedron,2014,vol. 70,p. 2383 - 2388
[2]Patent: CN105461699,2016,A .Location in patent: Paragraph 0739; 0740; 0741; 0742; 0743
[3]Patent: WO2013/9259,2013,A1 .Location in patent: Page/Page column 90; 91
[4]Patent: WO2013/36196,2013,A1 .Location in patent: Page/Page column 95
[5]Patent: US2013/131016,2013,A1 .Location in patent: Paragraph 0199
[6]Chemistry - A European Journal,2015,vol. 21,p. 7030 - 7034
[7]Phosphorus, Sulfur and Silicon and the Related Elements,2015,vol. 190,p. 2142 - 2153
[8]Patent: US2006/287386,2006,A1 .Location in patent: Page/Page column 18
[9]Patent: EP2915804,2015,A1 .Location in patent: Paragraph 1250-1252
[10]Patent: CN107915733,2018,A .Location in patent: Paragraph 0024; 0025; 0026

4
aqueous potassium carbonate [ No CAS ]
[ 6967-82-4 ]
[ 90971-88-3 ]
(4-methoxy-2-(trifluoromethyl)phenyl)boronic acid [ No CAS ]
[ 1186482-29-0 ]

Yield	Reaction Conditions	Operation in experiment
	Pd(PPh3)4; In methanol; toluene;	Example 102 4'-Methoxy-4-methyl-2'-trifluoromethyl-biphenyl-2-carboxylic acid methyl ester A solution of <strong>[6967-82-4]2-bromo-5-methyl-benzoic acid</strong> (0.8 g, 3.7 mmol) in MeOH (15 mL) was treated with TMS-diazomethane (2 M in hexanes) until TLC showed consumption of starting material. Approximately 4 mL (2 equiv) of the TMS-diazomethane was required. The solvents were removed to give crude <strong>[6967-82-4]2-bromo-5-methyl-benzoic acid</strong> methyl ester as a white solid used without further purification. A vial was charged with <strong>[6967-82-4]2-bromo-5-methyl-benzoic acid</strong> methyl ester (250 mg, 1.1 mmol), 4-methoxy-2-trifluoromethylbenzeneboronic acid (330 mg, 1.5 mmol), Pd(PPh3)4 (50 mg, 0.048 mmol), aqueous potassium carbonate (0.5 mL, 2 N, 1.0 mmol), and toluene (1.0 mL) under Ar. The reaction was heated to 95 C. for 2 h, and was then partitioned between ether and water. The organic layer was washed with brine, dried over sodium sulfate, and concentrated onto celite. The product was isolated using silica gel chromatography using EtOAc in hexanes (0-20%) to give 4'-methoxy-4-methyl-2'-trifluoromethyl-biphenyl-2-carboxylic acid methyl ester as a colorless oil (270 mg).

Reference： [1]Patent: US2009/226398,2009,A1

5
[ 6967-82-4 ]
[ 18107-18-1 ]
[ 90971-88-3 ]

Reference： [1]Angewandte Chemie - International Edition,2013,vol. 52,p. 3878 - 3882
Angew. Chem.,2013,vol. 125,p. 4132

6
[ 26807-73-8 ]
[ 90971-88-3 ]
methyl 2-((1-benzyl-1H-indol-5-yl)amino)-5-methylbenzoate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With tris-(dibenzylideneacetone)dipalladium(0); caesium carbonate; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; In toluene; at 190℃; for 1.5h;	[Example 205] (1250) (1251) To the solution of 108 mg of 2-bromo-5-methylbenzoic acid in 10 mL of methanol, 0.5 mL of concentrated sulfuric acid was added, and the resultant was heated at reflux for three hours. The reaction mixture was cooled to room temperature, and a saturated aqueous sodium bicarbonate solution and ethyl acetate were then added thereto. The organic layer was separated and dried over anhydrous magnesium sulfate, and the solvent was distilled off under reduced pressure to give methyl 2-bromo-5-methylbenzoate. (1252) To the obtained methyl 2-bromo-5-methylbenzoate, 110 mg of <strong>[26807-73-8]1-benzyl-1H-indol-5-amine</strong>, 10 mg of tris(dibenzylideneacetone)dipalladium(0), 18 mg of 4,5'-bis(diphenylphosphino)-9,9'-dimethylxanthene, 342 mg of cesium carbonate and 4 mL of toluene were added, and the resultant was stirred at 190C for one hour and 30 minutes using microwave equipment. After cooling the reaction mixture to room temperature, the insoluble matter was filtered off and the solvent was distilled off under reduced pressure. The obtained residue was purified by silica gel column chromatography (gradient elution with hexane:ethyl acetate = 100:0-75:25) to give methyl 2-((1-benzyl-1H-indol-5-yl)amino)-5-methylbenzoate as a yellow oil. MS (ESI, m/z): 371 (M+H)+.

Reference： [1]Patent: EP2915804,2015,A1 .Location in patent: Paragraph 1250-1252

7
[ 26807-73-8 ]
[ 90971-88-3 ]
2-((1-benzyl-1H-indol-5-yl)amino)-5-methylbenzoic acid [ No CAS ]

Reference： [1]Patent: EP2915804,2015,A1

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Technical Information

? Acyl Group Substitution ? Alkyl Halide Occurrence ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Bouveault-Blanc Reduction ? Catalytic Hydrogenation ? Complex Metal Hydride Reductions ? Ester Cleavage ? Friedel-Crafts Reaction ? General Reactivity ? Grignard Reaction ? Hiyama Cross-Coupling Reaction ? Hydrogenolysis of Benzyl Ether ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Preparation of Alkylbenzene ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions of Dihalides ? Reactions with Organometallic Reagents ? Specialized Acylation Reagents-Carbodiimides and Related Reagents ? Stille Coupling ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Vilsmeier-Haack Reaction

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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. 90971-88-3 ] {[proInfo.proName]}

Quality Control of [ 90971-88-3 ]

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Product Details of [ 90971-88-3 ]

Calculated chemistry of [ 90971-88-3 ] Expand+

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[ 90971-88-3 ] Synthesis Path-Upstream 1~1

[ 90971-88-3 ] Synthesis Path-Downstream 1~7

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