2-Cyanobenzoic acid

C₈H₅NO₂CAS 3839-22-3147.13 g/mol

Open in Covalent MOL file

Carboxylic acid Nitrile

Properties

Molecular formula: C₈H₅NO₂
Molar mass: 147.13 g/mol
Exact mass: 147.0320 Da
logP: 1.26Crippen estimate
Polar surface area: 61.1 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 1

Hazards

Warning

H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled11.1% of notifiers
H302 Harmful if swallowed77.8% of notifiers
H312 Harmful in contact with skin33.3% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled33.3% of notifiers
H335 May cause respiratory irritation88.9% of notifiers

Aggregated from 9 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

3839-22-3

SMILES

C1=CC=C(C(=C1)C#N)C(=O)O

InChIKey

DTNSDCJFTHMDAK-UHFFFAOYSA-N

InChI

InChI=1S/C8H5NO2/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4H,(H,10,11)

Weigh it out

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

Work with 2-Cyanobenzoic acid

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

Phthalic acid88-99-362 % similar 2-Cyanobenzamide17174-98-061 % similar 2-Acetylbenzonitrile91054-33-056 % similar 2-Cyano-6-fluorobenzoic acid887266-96-856 % similar Diphenic acid482-05-355 % similar Ammonium phthalate523-24-055 % similar Salicylic acid69-72-752 % similar 2-Bromobenzoic acid88-65-352 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Cyanobenzoic acid1877-72-1 1-Ethynyl-3-nitrobenzene3034-94-4 Benzo-1,3-dioxole-5-carbonitrile4421-09-4 Benzoyl isocyanate4461-33-0 4-Cyanobenzoic acid619-65-8 Phthalimide85-41-6 Isatin91-56-5 1-Ethynyl-4-nitrobenzene937-31-5

Elsewhere

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