chempirical

4-Chloromandelic acid

C8H7ClO3CAS 7138-34-3186.59 g/mol

Open in Covalent MOL file
OHOHOCl
AlcoholAryl halideCarboxylic acid

Properties

Molecular formula
C8H7ClO3
Molar mass
186.59 g/mol
Exact mass
186.0084 Da
Melting point
119–120 °C
logP
1.46Crippen estimate
Polar surface area
57.5 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
2

Identifiers

CAS number
7138-34-3
SMILES
O=C(O)C(O)c1ccc(Cl)cc1
InChIKey
BWSFWXSSALIZAU-UHFFFAOYSA-N
InChI
InChI=1S/C8H7ClO3/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,10H,(H,11,12)

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Names and synonyms

15 names · show all
  • Benzeneacetic acid, 4-chloro-α-hydroxy-
  • Mandelic acid, p-chloro-
  • 4-Chloro-α-hydroxybenzeneacetic acid
  • p-Chloromandelic acid
  • (p-Chlorophenyl)hydroxyacetic acid
  • 2-Hydroxy-2-(4-chlorophenyl)acetic acid
  • 4-Chloro-DL-mandelic acid
  • DL-p-Chloromandelic acid
  • (±)-p-Chloromandelic acid
  • (±)-4-Chloromandelic acid
  • NSC 31400
  • NSC 8112
  • 2-(4-Chlorophenyl)-2-hydroxyacetic acid
  • (4-Chlorophenyl)hydroxyacetic acid
  • DL-4-Chloromandelic acid

Work with 4-Chloromandelic 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-Chloromandelic acid492-86-4100 % similar 4-Hydroxymandelic acid1198-84-167 % similar (S)-Mandelic acid17199-29-063 % similar (-)-Mandelic acid611-71-263 % similar Mandelic acid611-72-363 % similar Mandelic acid90-64-263 % similar 4-Fluoromandelic acid395-33-563 % similar 4-Bromomandelic acid6940-50-763 % 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 3-Chloro-2-methoxybenzoic acid3260-93-3 3-Chloro-4-hydroxyphenylacetic acid33697-81-3 5-Chloro-2-methoxybenzoic acid3438-16-2 3-Chloro-4-methoxybenzoic acid37908-96-6

Elsewhere

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