3-Chloro-4-methylbenzoic acid

C₈H₇ClO₂CAS 5162-82-3170.59 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid

Properties

Molecular formula: C₈H₇ClO₂
Molar mass: 170.59 g/mol
Exact mass: 170.0135 Da
Melting point: 196 °C
Boiling point: 105–107 °C (at 6.5 Torr)
logP: 2.35Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 1

Identifiers

CAS number

5162-82-3

SMILES

Cc1ccc(C(=O)O)cc1Cl

InChIKey

SDKUOEOJAXGCLU-UHFFFAOYSA-N

InChI

InChI=1S/C8H7ClO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,1H3,(H,10,11)

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

Names and synonyms

3 names

Benzoic acid, 3-chloro-4-methyl-
p-Toluic acid, 3-chloro-
3-Chloro-p-toluic acid

Work with 3-Chloro-4-methylbenzoic 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-Chloro-3-methylbenzoic acid7697-29-275 % similar 3,4-Dichlorobenzoic acid51-44-568 % similar 3,4-Dimethylbenzoic acid619-04-568 % similar 3-Chloro-4-hydroxybenzoic acid3964-58-762 % similar 3-Hydroxy-4-methylbenzoic acid586-30-162 % similar 3-Iodo-4-methylbenzoic acid82998-57-062 % similar 3-Amino-4-methylbenzoic acid2458-12-060 % similar 4-Amino-3-chlorobenzoic acid2486-71-760 % similar

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

Same formula

4-Methoxybenzoyl chloride100-07-2 Methyl 4-chlorobenzoate1126-46-1 4-Chloro-3-methoxybenzaldehyde13726-16-4 5′-Chloro-2′-hydroxyacetophenone1450-74-4 4-(Chloromethyl)benzoic acid1642-81-5 3-Methoxybenzoyl chloride1711-05-3 (3-Chlorophenyl)acetic acid1878-65-5 (4-Chlorophenyl)acetic acid1878-66-6

Elsewhere

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