5-bromo-2-(trifluoromethoxyl)benzonitrile

(Reference Example 85) 5-Bromo-2-(trifluoromethoxy)benzonitrile5-bromo-2- (trifluoromethoxy) benzaldehyde (2.00g, 7.43mmol), and, hydroxylamine hydrochloride (568 mg, 8.18 mmol) in DMF (7.5 mL) solution of triethylamine (1.14 mL , 8.18mmol), propyl phosphonic acid anhydride (cyclic trimers) (ca.1.7M ethyl acetate solution, 4.8mL, 8.18mmol) in that order, and the mixture was stirred for 8 hours at 100 .The reaction mixture was poured into saturated aqueous sodium hydrogen carbonate solution, and extracted with ethyl acetate, the resulting organic layer was washed with saturated brine, dried over anhydrous sodium sulfate, the solvent was distilled off under reduced pressure.The obtained residue was purified by silica gel column chromatography and purified by [elution solvent: hexane / ethyl acetate = 100 / 0-98 / 2], the title compound (1.71 g, yield: 86percent) was obtained.

Molecular Weight:266.01
XLogP3:3.5
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:1
Exact Mass:264.93501
Monoisotopic Mass:264.93501
Topological Polar Surface Area:33
Heavy Atom Count:14
Complexity:247
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes