Methyl o-cyanobenzoate
Properties
- Molecular formula
- C9H7NO2
- Molar mass
- 161.16 g/mol
- Exact mass
- 161.0477 Da
- Melting point
- 50–51 °C
- Boiling point
- 147 °C (at 11 Torr)
- logP
- 1.34Crippen estimate
- Polar surface area
- 50.1 Ų
- H-bond donors / acceptors
- 0 / 3
- Rotatable bonds
- 1
Hazards
Danger
- H301 Toxic if swallowed25% of notifiers
- H302 Harmful if swallowed25% of notifiers
- H311 Toxic in contact with skin25% of notifiers
- H312 Harmful in contact with skin25% of notifiers
- H315 Causes skin irritation75% of notifiers
- H319 Causes serious eye irritation75% of notifiers
- H331 Toxic if inhaled25% of notifiers
- H332 Harmful if inhaled25% of notifiers
- H335 May cause respiratory irritation75% of notifiers
Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501
Identifiers
CAS number
6587-24-2SMILES
COC(=O)c1ccccc1C#NInChIKey
RAMPDACRJWTXEV-UHFFFAOYSA-NInChI
InChI=1S/C9H7NO2/c1-12-9(11)8-5-3-2-4-7(8)6-10/h2-5H,1H3Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
4 names
- Benzoic acid, 2-cyano-, methyl ester
- Benzoic acid, o-cyano-, methyl ester
- Methyl 2-cyanobenzoate
- 2-Cyanobenzoic acid methyl ester
Work with Methyl o-cyanobenzoate
Similar compounds
Dimethyl phthalate131-11-366 % similar
2-Cyano-3-pyridinecarboxylic acid methyl ester75358-89-361 % similar
Methyl 2-bromobenzoate610-94-656 % similar
Methyl 2-methylbenzoate89-71-456 % similar
2-Acetylbenzonitrile91054-33-056 % similar
Methyl 2-(cyanomethyl)benzoate5597-04-655 % similar
Methyl salicylate119-36-854 % similar
Methyl anthranilate134-20-354 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.