CAS Registry Number: 251085-87-7

Name:

Benzoic acid, 5-​bromo-​2-​chloro-​, methyl ester
2-​Chloro-​5-​bromobenzoic acid methyl ester; 5-​Bromo-​2-​chlorobenzoic acid methyl ester; Methyl 5-​bromo-​2-​chlorobenzoate 

Chemical Formula: C8H6BrClO2
Exact Mass: 247.92
Molecular Weight: 249.49
m/z: 249.92 (100.0%), 247.92 (77.4%), 251.92 (24.1%), 248.93 (6.8%), 250.93 (6.7%), 250.92 (2.1%), 252.92 (2.1%)
Elemental Analysis: C, 38.51; H, 2.42; Br, 32.03; Cl, 14.21; O, 12.83

InChI: InChI=1S/C8H6BrClO2/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4H,1H3
InChIKey: DOVGGQQIXPPXDC-UHFFFAOYSA-N
Canonical SMILES : COC(=O)C1=C(C=CC(=C1)Br)Cl

Specification

98%

1. (1) Patrick, Donald A.; Journal of Medicinal Chemistry 2007, V50(10), P2468-2485 CAPLUS