2-(Cyanomethyl)benzoic acid
Properties
- Molecular formula
- C9H7NO2
- Molar mass
- 161.16 g/mol
- Exact mass
- 161.0477 Da
- Melting point
- 126 °C
- logP
- 1.45Crippen estimate
- Polar surface area
- 61.1 Ų
- H-bond donors / acceptors
- 1 / 2
- Rotatable bonds
- 2
Hazards
Warning
- H302 Harmful if swallowed100% of notifiers
- H312 Harmful in contact with skin100% of notifiers
- H315 Causes skin irritation100% of notifiers
- H319 Causes serious eye irritation100% of notifiers
- H332 Harmful if inhaled100% of notifiers
- H335 May cause respiratory irritation100% of notifiers
Aggregated from the 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
6627-91-4SMILES
N#CCc1ccccc1C(=O)OInChIKey
AGXBHBJDSLZGAP-UHFFFAOYSA-NInChI
InChI=1S/C9H7NO2/c10-6-5-7-3-1-2-4-8(7)9(11)12/h1-4H,5H2,(H,11,12)Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
5 names
- o-Toluic acid, α-cyano-
- o-Carboxyphenylacetonitrile
- NSC 60255
- NSC 631630
- Benzoic acid, 2-(cyanomethyl)-
Reactions
Work with 2-(Cyanomethyl)benzoic acid
Similar compounds
2-(2-Phenylethyl)benzoic acid4890-85-157 % similar
Phthalic acid88-99-355 % similar
2-(Phenoxymethyl)benzoic acid724-98-153 % similar
1,2-Benzenediacetonitrile613-73-052 % similar
Ammonium phthalate523-24-050 % similar
9H-Fluorene-1-carboxylic acid6276-03-549 % similar
5,6,7,8-Tetrahydro-1-naphthalenecarboxylic acid4242-18-647 % similar
Salicylic acid69-72-747 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds