chempirical

2-Cyanobenzoic acid

C8H5NO2CAS 3839-22-3147.13 g/mol

Open in Covalent MOL file
NOOH
Carboxylic acidNitrile

Properties

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

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

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

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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 1,3-Benzodioxole-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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