3-Chloro-4-hydroxy-5-methoxybenzoic acid

C₈H₇ClO₄CAS 62936-23-6202.59 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid Ether Phenol

Properties

Molecular formula: C₈H₇ClO₄
Molar mass: 202.59 g/mol
Exact mass: 202.0033 Da
Melting point: 244–245 °C
logP: 1.75Crippen estimate
Polar surface area: 66.8 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 2

Identifiers

CAS number

62936-23-6

SMILES

COc1cc(C(=O)O)cc(Cl)c1O

InChIKey

XBRYEHVBBMSSCG-UHFFFAOYSA-N

InChI

InChI=1S/C8H7ClO4/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h2-3,10H,1H3,(H,11,12)

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

Names and synonyms

4 names

Benzoic acid, 3-chloro-4-hydroxy-5-methoxy-
Vanillic acid, 5-chloro-
5-Chlorovanillic acid
NSC 45930

Work with 3-Chloro-4-hydroxy-5-methoxybenzoic 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

Syringic acid530-57-476 % similar 3-O-Methylgallic acid3934-84-768 % similar 3,5-Dichloro-4-hydroxybenzoic acid3336-41-268 % similar 3-Chloro-4-methoxybenzoic acid37908-96-664 % similar Eudesmic acid118-41-259 % similar 3,5-Dimethoxy-4-methylbenzoic acid61040-81-158 % similar 4-Hydroxy-3-methoxy-5-nitrobenzoic acid15785-54-358 % similar 4-Bromo-3,5-dimethoxybenzoic acid56518-42-456 % similar

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

Elsewhere

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