chempirical

(S)-2-Chloromandelic acid

C8H7ClO3CAS 52950-19-3186.59 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
logP
1.46Crippen estimate
Polar surface area
57.5 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
2
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
52950-19-3
SMILES
O=C(O)[C@@H](O)c1ccccc1Cl
InChIKey
RWOLDZZTBNYTMS-ZETCQYMHSA-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)/t7-/m0/s1

Weigh it out

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

Names and synonyms

9 names
  • Benzeneacetic acid, 2-chloro-α-hydroxy-, (αS)-
  • Benzeneacetic acid, 2-chloro-α-hydroxy-, (S)-
  • (αS)-2-Chloro-α-hydroxybenzeneacetic acid
  • (S)-(+)-2-Hydroxy-2-(2-chlorophenyl)acetic acid
  • (S)-2-(2-Chlorophenyl)-2-hydroxyethanoic acid
  • (S)-o-Chloromandelic acid
  • (+)-2-Chloromandelic acid
  • (S)-(+)-2-Chloromandelic acid
  • (2S)-2-(2-Chlorophenyl)-2-hydroxyacetic acid

Work with (S)-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

Similar compounds

(-)-2-Chloromandelic acid52950-18-2100 % similar α-Bromo-2-chlorobenzeneacetic acid141109-25-363 % similar (αS)-α-Amino-2-chlorobenzeneacetic acid141315-50-663 % similar α-Bromo-2-chlorobenzeneacetic acid29270-30-263 % similar (S)-Mandelic acid17199-29-055 % similar (-)-Mandelic acid611-71-255 % similar Mandelic acid90-64-255 % similar 4-Chloromandelic acid492-86-450 % 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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