2-Chloro-4-cyanobenzoic acid

C₈H₄ClNO₂CAS 117738-77-9181.57 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid Nitrile

Properties

Molecular formula: C₈H₄ClNO₂
Molar mass: 181.57 g/mol
Exact mass: 180.9931 Da
logP: 1.91Crippen estimate
Polar surface area: 61.1 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 1

Identifiers

CAS number

117738-77-9

SMILES

C1=CC(=C(C=C1C#N)Cl)C(=O)O

InChIKey

VTROYYKGGOPEPS-UHFFFAOYSA-N

InChI

InChI=1S/C8H4ClNO2/c9-7-3-5(4-10)1-2-6(7)8(11)12/h1-3H,(H,11,12)

Weigh it out

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

Work with 2-Chloro-4-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

4-Cyano-2-fluorobenzoic acid164149-28-463 % similar 2-Chloro-4-hydroxybenzoic acid56363-84-961 % similar 2,4-Dichlorobenzoic acid50-84-058 % similar 3-Cyanobenzoic acid1877-72-155 % similar 2-Chloro-4-fluorobenzoic acid2252-51-955 % similar 4-Amino-2-chlorobenzoic acid2457-76-355 % similar 4-Bromo-2-chlorobenzoic acid59748-90-255 % similar 2,5-Dichloro-1,4-benzenedicarboxylic acid13799-90-155 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

5-Chloroisatin17630-76-1 N-Chlorophthalimide3481-09-2

Elsewhere

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