3-cyanobenzoic acid

3-cyanobenzoic acid

CAS: 1877-72-1

Formula: C8H5NO2

SMILES: OC(=O)C1=CC=CC(=C1)C#N

IUPAC: 3-cyanobenzoic acid

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

Composition: C (65.31%), H (3.43%), N (9.52%), O (21.75%)

Molar Mass: 147.133

Atom Count: 16

Heavy Atom Count: 11

Properties

Properties

Common Names	M-cyanobenzoic acid
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	147.032028405
Formal Charge	0
FSP3	0
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
InChIKey	GYLKKXHEIIFTJH-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	39.04
Topological Polar Surface Area	61.09
Polarizability	14.5
Ring Count	1
Rotatable Bond Count	1

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