5-CHLORO-2-(TRIFLUOROMETHYL)BENZYL ALCOHOL
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5-CHLORO-2-(TRIFLUOROMETHYL)BENZYL ALCOHOL
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CAS No:
261763-21-7
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Formula:
C8H6ClF3O
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Chemical Name:
5-CHLORO-2-(TRIFLUOROMETHYL)BENZYL ALCOHOL
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Synonyms:
5-CHLORO-2-(TRIFLUOROMETHYL)BENZYL ALCOHOL;RARECHEM AL BD 0520;(5-Chloro-2-(trifluoroMethyl)phenyl)Methanol;5-Chloro-2-(trifluoromethyl)benzenemethanol
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CAS No:
5-CHLORO-2-(TRIFLUOROMETHYL)BENZYL ALCOHOL Basic Attributes
210.58
210.005920
DTXSID00380778
2906299090
Safety Information
IRRITANT
36/37/38
26-36
Xi
Irritant
P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501
H315
5-CHLORO-2-(TRIFLUOROMETHYL)BENZYL ALCOHOL Use and Manufacturing
To a solution of 5-chloro-2- (trifluoromethyl)benzaldehyde (500 mg, 2.40 mmol) in MeOH (5 mL) was added NaBH4 (182 mg, 4.80 mmol) at 0C. The reaction was stirred at 25 C for 1 hour, then quenched with water (3 mL) and extracted with EtOAc (5 mL x 3). The combined organic layers were washed with brine (saturated, 5 mL), dried over Mg504 and filtered. The filtrate wasconcentrated under reduced pressure to give the title compound, which was used in the next step without purification. 1H NMR (400MHz, CDC13): oe = 7.77 (s, 1H), 7.58 (d, J= 8.2 Hz, 1H), 7.37 (d, J= 8.2 Hz, 1H), 4.89 (s, 2H)To a solution of(5-chloro-2- (trifluoromethyl)phenyl)methanol (400 mg, 1.90 mmol)and triethylamine (0.794 mL, 5.70mmol) in DCM (8 mL) was added methanesulfonyl chloride (0.148 mL, 1.90 mmol) at 0C. The reaction was stirred for 1 hour at 0 C, then quenched with water (10 mL) and extracted with DCM (10 mL x 3). The combined organic layers were washed with brine (saturated, 10 mL), dried over Mg504 and filtered. The filtrate was concentrated under reduced pressure to give the title compound, which was used in the next step without purification.Dissolve Add borane-THF complex (3.34 mL, 3.34 mmol) slowly to an ice-methanol cooled bath solution of 5-chloro-2-trifluoromethyl-benzoic acid (500 mg, 2.23 mmol) in THF (2 mL). Stir overnight at room temperature. Add water (1 mL) and solid potassium carbonate. Filter and concentrate to give an oil residue. Chromatograph on silica gel, eluting with 10:90 to 1:1 ethyl acetate :hexanes to give (5-chloro-2- trifluoromethylrhohenyl)-methanol as a white solid (347 mg, 75%). 1H NMR (400 MHz, MeOH-d4) delta 7.84 (s, IH), 7.68 (d, IH5 J = 8.4 Hz)5 7.48 (d, IH, J = 8.4 Hz), 4.81 (s, 2H).
Computed Properties
Molecular Weight:210.58
XLogP3:2.5
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:1
Exact Mass:210.0059270
Monoisotopic Mass:210.0059270
Topological Polar Surface Area:20.2
Heavy Atom Count:13
Complexity:171
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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