569370-38-3|3-(Hydroxymethyl)-5-(trifluoromethyl)benzonitrile| Ambeed

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CAS No. :	569370-38-3
Formula :	C₉H₆F₃NO
M.W :	201.15
SMILES Code :	N#CC1=CC(C(F)(F)F)=CC(CO)=C1

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H302
Precautionary Statements:	P280-P305+P351+P338

Yield	Reaction Conditions	Operation in experiment
33%	tetrakis(triphenylphosphine) palladium(0); In N,N-dimethyl-formamide; at 20 - 90℃; for 1h;	3-(Hydroxymethyl)-5-(trifluoromethyl)benzonitrile. <strong>[172023-97-1](3-Bromo-5-(trifluoromethyl)phenyl)methanol</strong> (1.4 g, 5.5 mmol), tetrakis(triphenylphosphine) palladium(0) (0.64, 0.55 mmol) and zinc cyanide (388 mg, 3.31 mmol) were combined in dimethylformamide (6 mL). The reaction mixture degassed repeatedly using the freeze-thaw method. After warming to room temperature, the reaction was heated at 90 C. for 1 h, cooled to room temperature and concentrated. The crude product was dissolved in ethyl acetate, washed with water (2×), 1 N hydrochloric acid (2×), brine (2×), dried over sodium sulfate, and concentrated. Flash chromatography on silica gel gave 0.37 g (33%). LC/MS (HPLC method 3): tR=2.06 min, 202.02(MH)+.
	tetrakis(triphenylphosphine) palladium(0); In N,N-dimethyl-formamide; at 120℃; for 2h;	(2) (3-Bromo-5-trifluoromethyl-phenyl)-methanol (33.9g) is dissolved in N,N-dimethylformamide (40OmL) and thereto are added zinc(II) cyanide (16.39g) and tetrakis(triphenylphosphine)palladium (7.68g) and the mixture is heated under nitrogen atmosphere at 120C for 2 hours. The reaction solution is allowed cool to room temperature, and filtered through Celite, and the filtrate is concentrated under reduced pressure. Thereto is added water and the mixture is extracted with ethyl acetate. The organic layer is washed with a saturated brine, dried over sodium sulfate, and concentrated under reduced pressure. The resulting residue is purified by silica gel column chromatography (hexane : ethyl acetate = 2: 1) to give 3- hydroxymethyl-5-trifluoromethyl-benzonitrile (23.4g). NMR (CDCl3): 2.09 (lH,t), 4.85 (2H,d), 7.83 (lH,s), 7.87 (2H,s)
	tetrakis(triphenylphosphine) palladium(0); In N,N-dimethyl-formamide; at 120℃; for 2h;	(2) (3-Bromo-5-trifluoromethyl-phenyl)-methanol (33.9 g) is dissolved in N3N- dimethylformamide (40OmL) and thereto are added zinc(II) cyanide (16.39g) and tetrakis(triphenylphosphine)palladium (7.68 g) and the mixture is heated under nitrogen atmosphere at 12O0C for 2 hours. The reaction solution is allowed cool to room temperature, and filtered through Celite, and the filtrate is concentrated under reduced <n="56"/>.55pressure. Thereto is added water and the mixture is extracted with ethyl acetate. The organic layer is washed with a saturated brine, dried over sodium sulfate, and concentrated under reduced pressure. The resulting residue is purified by silica gel column chromatography (hexane : ethyl acetate = 2:1) to give 3-hydroxymethyl~5- trifluoromethyl-benzonitrile (23.4g). NMR (CDCl3): 2.09 (lH,t), 4.85 (2H,d), 7.83 (lH,s), 7.87 (2H,s).

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P337 + P313	IF eye irritation persists: Get medical advice/attention.
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CAS No.: 569370-38-3

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CAS No.: 569370-38-3

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[ 569370-38-3 ] Synthesis Path-Downstream 1~2

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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