(R)-2-(4-Chlorophenyl)-2-hydroxyethanoic acid

C₈H₇ClO₃CAS 32189-36-9186.59 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: Rin SMILES atom order

Hazards

Danger

H317 May cause an allergic skin reaction97.4% of notifiers
H318 Causes serious eye damage97.4% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled97.4% of notifiers

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P233, P260, P261, P264+P265, P271, P272, P280, P284, P302+P352, P304+P340, P305+P354+P338, P317, P321, P333+P317, P342+P316, P362+P364, P403, P501

Identifiers

CAS number

32189-36-9

SMILES

C1=CC(=CC=C1[C@H](C(=O)O)O)Cl

InChIKey

BWSFWXSSALIZAU-SSDOTTSWSA-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)/t7-/m1/s1

Weigh it out

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

Names and synonyms

1 names

(R)-4-Chloromandelic acid

Work with (R)-2-(4-Chlorophenyl)-2-hydroxyethanoic 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.

4-Chloromandelic acid492-86-4Stereo not defined 4-Chloromandelic acid7138-34-3Stereo not defined

Similar compounds

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 4-Bromomandelic acid7021-04-763 % 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 2-Chloro-4-methoxybenzoic acid21971-21-1 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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