Methyl 4-cyanobenzoate
Properties
- Molecular formula
- C9H7NO2
- Molar mass
- 161.16 g/mol
- Exact mass
- 161.0477 Da
- Melting point
- 62 °C
- Boiling point
- 142–144 °C (at 12 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 swallowed12.5% of notifiers
- H302 Harmful if swallowed87.5% of notifiers
- H311 Toxic in contact with skin12.5% of notifiers
- H312 Harmful in contact with skin87.5% of notifiers
- H315 Causes skin irritation62.5% of notifiers
- H319 Causes serious eye irritation62.5% of notifiers
- H331 Toxic if inhaled12.5% of notifiers
- H332 Harmful if inhaled87.5% of notifiers
- H335 May cause respiratory irritation62.5% of notifiers
Aggregated from 8 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
1129-35-7SMILES
COC(=O)c1ccc(C#N)cc1InChIKey
KKZMIDYKRKGJHG-UHFFFAOYSA-NInChI
InChI=1S/C9H7NO2/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-5H,1H3Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
6 names
- Benzoic acid, 4-cyano-, methyl ester
- Benzoic acid, p-cyano-, methyl ester
- Methyl p-cyanobenzoate
- p-Cyanobenzoic acid methyl ester
- 4-(Methoxycarbonyl)benzonitrile
- 4-Cyanobenzoic acid methyl ester
Work with Methyl 4-cyanobenzoate
Similar compounds
Dimethyl terephthalate120-61-667 % similar
Methyl 4-ethynylbenzoate3034-86-464 % similar
Ethyl p-cyanobenzoate7153-22-263 % similar
4,4′-Dimethyl [1,1′-biphenyl]-4,4′-dicarboxylate792-74-560 % similar
Methyl benzoate93-58-360 % similar
Methyl 6-cyanopyridine-3-carboxylate89809-65-459 % similar
Methyl 4-(cyanomethyl)benzoate76469-88-058 % similar
Methyl 4-cyano-2-methylbenzoate103261-67-258 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.