Methyl m-cyanobenzoate
Properties
- Molecular formula
- C9H7NO2
- Molar mass
- 161.16 g/mol
- Exact mass
- 161.0477 Da
- Melting point
- 38–40 °C
- logP
- 1.34Crippen estimate
- Polar surface area
- 50.1 Ų
- H-bond donors / acceptors
- 0 / 3
- Rotatable bonds
- 1
Hazards
Warning
- H302 Harmful if swallowed66.7% of notifiers
- H312 Harmful in contact with skin66.7% of notifiers
- H315 Causes skin irritation33.3% of notifiers
- H319 Causes serious eye irritation33.3% of notifiers
- H332 Harmful if inhaled66.7% of notifiers
- H335 May cause respiratory irritation33.3% of notifiers
Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501
Identifiers
CAS number
13531-48-1SMILES
COC(=O)c1cccc(C#N)c1InChIKey
XPBHWSMZTSSEJE-UHFFFAOYSA-NInChI
InChI=1S/C9H7NO2/c1-12-9(11)8-4-2-3-7(5-8)6-10/h2-5H,1H3Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
5 names
- Benzoic acid, 3-cyano-, methyl ester
- Benzoic acid, m-cyano-, methyl ester
- Methyl 3-cyanobenzoate
- 3-Cyanobenzoic acid methyl ester
- 3-(Methoxycarbonyl)benzonitrile
Work with Methyl m-cyanobenzoate
Similar compounds
Dimethyl isophthalate1459-93-466 % similar
Methyl 3-hydroxybenzoate19438-10-959 % similar
3-Acetylbenzonitrile6136-68-159 % similar
Methyl benzoate93-58-358 % similar
m-Chlorobenzoic acid methyl ester2905-65-957 % similar
Methyl m-fluorobenzoate455-68-557 % similar
Methyl 3-bromobenzoate618-89-357 % similar
Methyl m-toluate99-36-557 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.