(S)-2-Chloromandelic acid

C₈H₇ClO₃CAS 52950-19-3186.59 g/mol

Open in Covalent MOL file

Alcohol Aryl halide Carboxylic 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 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 2
Stereocentres: Sin SMILES atom order

Hazards

Danger

H317 May cause an allergic skin reaction99% of notifiers
H318 Causes serious eye damage99% of notifiers

Aggregated from 105 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264+P265, P272, P280, P302+P352, P305+P354+P338, P317, P321, P333+P317, P362+P364, P501

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

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 acid52950-18-2Enantiomer 2-Chloromandelic acid10421-85-9Stereo not defined

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

Elsewhere

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