3-Chloro-4-hydroxyphenylacetic acid

C8H7ClO3CAS 33697-81-3186.59 g/mol

Open in Covalent MOL file
OHOOHCl
Aryl halideCarboxylic acidPhenol

Properties

Molecular formula
C8H7ClO3
Molar mass
186.59 g/mol
Exact mass
186.0084 Da
Melting point
107 °C
Boiling point
140–160 °C (at 0.05 Torr)
logP
1.67Crippen estimate
Polar surface area
57.5 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 42 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number
33697-81-3
SMILES
O=C(O)Cc1ccc(O)c(Cl)c1
InChIKey
IYTUKSIOQKTZEG-UHFFFAOYSA-N
InChI
InChI=1S/C8H7ClO3/c9-6-3-5(4-8(11)12)1-2-7(6)10/h1-3,10H,4H2,(H,11,12)

Weigh it out

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

Names and synonyms

5 names
  • Benzeneacetic acid, 3-chloro-4-hydroxy-
  • Acetic acid, (3-chloro-4-hydroxyphenyl)-
  • 3-Chloro-4-hydroxybenzeneacetic acid
  • 4-Hydroxy-3-chlorophenylacetic acid
  • 2-(3-Chloro-4-hydroxyphenyl)acetic acid

Work with 3-Chloro-4-hydroxyphenylacetic 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

3,4-Dichlorophenylacetic acid5807-30-773 % similar 3,4-Dihydroxyphenylacetic acid102-32-970 % similar 3-Bromo-4-hydroxyphenylacetic acid38692-80-767 % similar 3-Chloro-4-fluorophenylacetic acid705-79-367 % similar 3-Fluoro-4-hydroxybenzeneacetic acid458-09-364 % similar 2-(4-Chloro-3-fluorophenyl)acetic acid883500-51-462 % similar 1,3-Benzenediacetic acid19806-17-858 % similar Homovanillic acid306-08-157 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Chloromandelic acid10421-85-9 4-Chlorophenoxyacetic acid122-88-3 3-Chloromandelic acid16273-37-3 3-Chloro-4-hydroxy-5-methoxybenzaldehyde19463-48-0 2-Chloro-4-methoxybenzoic acid21971-21-1 (R)-2-(4-Chlorophenyl)-2-hydroxyethanoic acid32189-36-9 3-Chloro-2-methoxybenzoic acid3260-93-3 5-Chloro-2-methoxybenzoic acid3438-16-2

Elsewhere

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