2-Chloro-6-(trifluoromethoxy)-benzothiazole

White solid

Compound 2 (12.45 g, 0.05 mol) was slowly added inportions to a solution of SOCl2 (120 mL) which was preheatedat 65 °C. The solution was stirred for 5 h at 60 °C.Thionyl chloride was evaporated, then the residue wasdissolved in CH2Cl2 and solvent was evaporated again. Thisprocess was repeated at least three times in order to removeall SOCl2. The residue was dissolved in CH2Cl2 and washedthree times with water, dried over anhydrous Na2SO4. Thesolvent was removed under reduced pressure. The crudeproduct was purified by column chromatography on silica gel eluted with petroleum ether (60–90 °C) to give compound3 (10.71 g, Yield 85percent) as a white solid. mp 38–39 °C;IR (KBr) υmax 3099, 3078, 2361, 1480, 1452, 1262, 1164, 1016, 865 cm−1; 1H NMR (CDCl3, 500 MHz): δ = 7.96(1H, d, J = 8.9 Hz, Ar–H), 7.66 (1H, s, Ar–H), 7.37 (1H, d, J = 8.9 Hz, Ar–H); ESI-MS: m/z 251.91 [M–H]-;C8H3ClF3NOS (calcd.252.96); Anal. Calcd forC8H3ClF3NOS: C, 37.88; H, 1.19; N, 5.52. Found: C, 37.95; H, 1.13; N, 5.59.

Molecular Weight:253.63
XLogP3:4.9
Hydrogen Bond Acceptor Count:6
Rotatable Bond Count:1
Exact Mass:252.9575971
Monoisotopic Mass:252.9575971
Topological Polar Surface Area:50.4
Heavy Atom Count:15
Complexity:240
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes