Benzoic acid, 2-chloro-5-iodo-, methyl ester

1. Synthetic routeAmong them, the condition (c) is LiBH4, toluene, 100 to 105 C, 30 to 35 min.2, the synthesis step(1) The purified intermediate compound C (C1, C2, C3) (0.5 g, 1.51 mmol, 1.51 mmol, 1.69 mmol) was weighed, and nitrogen gas was used as a protective gas. After adding 20 mL of toluene solvent, lithium borohydride (1.81 mmol, 1.81 mmol, 2.03 mmol) was added and reacted in an oil bath at 100-105 C for 30-35 min. The reaction endpoint was detected by TLC [developing agent: V (petroleum ether) / V (ethyl acetate) = 6 / 1];(2) After the reaction is completed, Slowly add 4M HCl solution under magnetic stirring to adjust the pH value of the system to 3~4.Add 50mL of deionized water, It was directly extracted with three portions of ethyl acetate and dried over anhydrous MgSO4. Then, it is filtered and concentrated to obtain a crude product of the compound intermediate D(D1, D2, D3). Purified by silica gel column chromatography [eluent: V ( petroleum ether) / V (ethyl acetate) = 12 / 1] The compound intermediate D(D1, D2, D3) is obtained, the white solids were 74%, 61% and 80%, respectively.

Molecular Weight:296.49
XLogP3:3
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:2
Exact Mass:295.91010
Monoisotopic Mass:295.91010
Topological Polar Surface Area:26.3
Heavy Atom Count:12
Complexity:174
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes