chempirical

Methyl 2-(cyanomethyl)benzoate

C10H9NO2CAS 5597-04-6175.19 g/mol

Open in Covalent MOL file
OON
EsterNitrile

Properties

Molecular formula
C10H9NO2
Molar mass
175.19 g/mol
Exact mass
175.0633 Da
logP
1.54Crippen estimate
Polar surface area
50.1 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
2

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
5597-04-6
SMILES
COC(=O)C1=CC=CC=C1CC#N
InChIKey
CMADSXVGXNLKHA-UHFFFAOYSA-N
InChI
InChI=1S/C10H9NO2/c1-13-10(12)9-5-3-2-4-8(9)6-7-11/h2-5H,6H2,1H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names
  • 2-Cyanomethylbenzoic acid methyl ester

Work with Methyl 2-(cyanomethyl)benzoate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Methyl 2-(bromomethyl)benzoate2417-73-462 % similar Dimethyl phthalate131-11-359 % similar Methyl 4-cyanomethylbenzoate76469-88-056 % similar Methyl 2-[(aminosulfonyl)methyl]benzoate112941-26-156 % similar Methyl o-cyanobenzoate6587-24-255 % similar 2-(Cyanomethyl)benzoic acid6627-91-455 % similar Methyl 2-ethoxybenzoate3686-55-353 % similar Methyl 2-bromobenzoate610-94-651 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Methyl indole-5-carboxylate1011-65-0 5-Methylindole-2-carboxylic acid10241-97-1 Methyl 4-cyano-2-methylbenzoate103261-67-2 5-Methoxyindole-3-carboxaldehyde10601-19-1 Methyl 1H-indole-2-carboxylate1202-04-6 1-Methyl-1H-indole-2-carboxylic acid16136-58-6 2,3,4,5-Tetrahydro-1H-1-benzazepine-2,5-dione16511-38-9 4-Hydroxy-1-methyl-2(1H)-quinolinone1677-46-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook