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

C8H7ClO4CAS 62936-23-6202.59 g/mol

Open in Covalent MOL file
OOHOClHO
Aryl halideCarboxylic acidEtherPhenol

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 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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)

Weigh it out

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-p-anisic acid37908-96-664 % similar 4-Chloro-3-methoxybenzoic acid85740-98-364 % 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

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook