CAS Registry Number: 150529-73-0

Name:

Benzeneacetic acid, 3-​bromo-​, methyl ester
(3-​Bromophenyl)​acetic acid methyl ester; Methyl 2-​(3-​bromophenyl)​acetate; Methyl 3-​bromobenzeneacetate; Methyl 3-​bromophenylacetate; Methyl m-​bromophenylacetate 

Chemical Formula: C9H9BrO2
Exact Mass: 227.98
Molecular Weight: 229.07
m/z: 227.98 (100.0%), 229.98 (97.7%), 228.98 (9.9%), 230.98 (9.6%)
Elemental Analysis: C, 47.19; H, 3.96; Br, 34.88; O, 13.97

InChI: InChI=1S/C9H9BrO2/c1-12-9(11)6-7-3-2-4-8(10)5-7/h2-5H,6H2,1H3
InChIKey: ULSSGHADTSRELG-UHFFFAOYSA-N
Canonical SMILES : COC(=O)CC1=CC(=CC=C1)Br

Specification

98%

1. (1) Davies, James R.; Journal of Organic Chemistry 2005, V70(18), P7305-7316 CAPLUS
2. (2) Fu, Yanjun; European Journal of Organic Chemistry 2002, (23), P3966-3973 CAPLUS
3. (3) WSS: Spectral data were obtained from Wiley Subscription Services, Inc. (US)
4. (4) Heffron, Timothy P.; Journal of Medicinal Chemistry 2011, V54(22), P7815-7833 CAPLUS
5. (5) Le Bourdonnec, Bertrand; US 20040254156 A1 2004 CAPLUS
6. (6) Chiba, Jun; Bioorganic & Medicinal Chemistry 2007, V15(4), P1679-1693 CAPLUS