2-Chloromandelic acid

C8H7ClO3CAS 10421-85-9186.59 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
145–146 °C
logP
1.46Crippen estimate
Polar surface area
57.5 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
2

Hazards

Not classified as hazardous under GHS by 56 ECHA notifiers. Aggregated from 56 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
10421-85-9
SMILES
O=C(O)C(O)c1ccccc1Cl
InChIKey
RWOLDZZTBNYTMS-UHFFFAOYSA-N
InChI
InChI=1S/C8H7ClO3/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4,7,10H,(H,11,12)

Weigh it out

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

Names and synonyms

11 names
  • Benzeneacetic acid, 2-chloro-α-hydroxy-
  • Mandelic acid, o-chloro-
  • 2-Chloro-α-hydroxybenzeneacetic acid
  • o-Chloromandelic acid
  • (±)-o-Chloromandelic acid
  • (2-Chlorophenyl)hydroxyacetic acid
  • (±)-2-Hydroxy-2-(2-chlorophenyl)acetic acid
  • NSC 31401
  • (2-Chlorophenyl)glycolic acid
  • 2-(2-Chlorophenyl)-2-(hydroxy)acetic acid
  • (±)-2-Chloromandelic acid

Work with 2-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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

(-)-2-Chloromandelic acid52950-18-2Defined stereoisomer (S)-2-Chloromandelic acid52950-19-3Defined stereoisomer

Similar compounds

Alpha-Bromo-2-chlorobenzeneacetic acid141109-25-363 % similar 2-(2-Chlorophenyl)glycine141196-64-763 % similar (2S)-2-Amino-2-(2-chlorophenyl)acetic acid141315-50-663 % similar Alpha-Bromo-2-chlorobenzeneacetic acid29270-30-263 % similar D-(+)-(2-Chlorophenyl)glycine86169-24-663 % similar 2-(2-Chlorophenyl)glycine88744-36-963 % similar 2,3-Difluoromandelic acid207974-19-455 % similar (S)-Mandelic acid17199-29-055 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

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 3-Chloro-4-hydroxyphenylacetic acid33697-81-3 5-Chloro-2-methoxybenzoic acid3438-16-2

Elsewhere

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