CAS Registry Number: 872091-85-5

Name:

 Benzoic acid, 3-​(1-​cyano-​1-​methylethyl)​-​, methyl ester
3-​(1-​Cyano-​1-​methylethyl)​benzoic acid methyl ester; 3-​Acetyl-​α,​α-​dimethylbenzeneaceto​nitrile; Methyl 3-​(2-​cyanopropan-​2-​yl)​benzoate 

Chemical Formula: C12H13NO2
Exact Mass: 203.09
Molecular Weight: 203.24
m/z: 203.09 (100.0%), 204.10 (13.2%), 205.10 (1.3%)

InChI: InChI=1S/C12H13NO2/c1-12(2,8-13)10-6-4-5-9(7-10)11(14)15-3/h4-7H,1-3H3
InChIKey: FKRJEXVTBGQAMO-UHFFFAOYSA-N
Canonical SMILES : CC(C)(C#N)C1=CC=CC(=C1)C(=O)OC

Specification

98%

1. (1) Shang, Rui; Angewandte Chemie, International Edition 2011, V50(19), P4470-4474, S4470/1-S4470/189 CAPLUS