CAS Registry Number: 106291-80-9

Name:

Benzoic acid, 4-​bromo-​3-​hydroxy-​, methyl ester
4-​Bromo-​3-​hydroxybenzoic acid, methyl ester; Methyl 3-​hydroxy-​4-​bromobenzoate; Methyl 4-​bromo-​3-​hydroxybenzoate 

Chemical Formula: C8H7BrO3
Exact Mass: 229.96
Molecular Weight: 231.04
m/z: 229.96 (100.0%), 231.96 (98.2%), 230.96 (8.8%), 232.96 (8.6%)
Elemental Analysis: C, 41.59; H, 3.05; Br, 34.58; O, 20.77

InChI: InChI=1S/C8H7BrO3/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4,10H,1H3
InChIKey: VYOFPLOREOHCDP-UHFFFAOYSA-N
Canonical SMILES : COC(=O)C1=CC(=C(C=C1)Br)O

Specification

98%

1. (1) Huang, Hua-Rong; Acta Crystallographica, Section E: Structure Reports Online 2011, V67(1), Po115 CAPLUS
2. (2) Nie, Zhe; Journal of Medicinal Chemistry 2005, V48(5), P1596-1609 CAPLUS
3. (3) Woo, L. W. Lawrence; Journal of Medicinal Chemistry 2007, V50(15), P3540-3560 CAPLUS
4. (4) Canceill, Josette; Nouveau Journal de Chimie 1986, V10(1), P17-23 CAPLUS
5. (5) Faltis, Franz; Berichte der Deutschen Chemischen Gesellschaft [Abteilung] B: Abhandlungen 1941, V74B, P79-97 CAPLUS
6. (6) Kieffer, Robert; Soft Matter 2009, V5(6), P1214-1227 CAPLUS