4-Bromo-2-(Trifluoromethyl)BenzoicAcid

Off-white powder

General procedure: To a 250 round-bottom flask was added 4-bromo-3-iluorobenzoic acid A-9a (l 0 g, 45.66 mmoL LO equiv), 4-dimethylaminopyridine (560 mg, 4.58 mmol, 0.10 equiv), di-tertbutyldicarbonate (14.9 g, 68.27 mmol, 1.5 equiv), and tert-butanol (100 mL). The resulting5 mixture vvas stirred at 50 C overnight and 200 rnL ofl-120 was then added. The aqueousmixture vvas extracted with ethyl acetate (200 mL x 2) and the combined organic extractswere washed with brine (200 mL x 2), dried over anhydrous sodium sulfate, filtered, andconcentrated under reduced pressure. The crude product v.·as purified by Flash-Prep-HPLCusing the following conditions: Column, silica gel; mobile phase, PE:EA'l 00:0 increasing to10 92:8 over 5 min: Detector, UV 254 nm, to provide 6 . .5 g (52%) oftert-buiyl 4-bromo-3-fluorobenzoate A-9 as colorless oil.

Molecular Weight:269.01
XLogP3:3
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:1
Exact Mass:267.93468
Monoisotopic Mass:267.93468
Topological Polar Surface Area:37.3
Heavy Atom Count:14
Complexity:229
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes