4-Bromomandelic acid

C8H7BrO3CAS 7021-04-7231.04 g/mol

Open in Covalent MOL file
OHOHOBr
AlcoholAryl halideCarboxylic acid

Properties

Molecular formula
C8H7BrO3
Molar mass
231.04 g/mol
Exact mass
229.9579 Da
Melting point
117.5 °C
logP
1.57Crippen estimate
Polar surface area
57.5 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
7021-04-7
SMILES
O=C(O)C(O)c1ccc(Br)cc1
InChIKey
BHZBRPQOYFDTAB-UHFFFAOYSA-N
InChI
InChI=1S/C8H7BrO3/c9-6-3-1-5(2-4-6)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

10 names
  • Benzeneacetic acid, 4-bromo-α-hydroxy-
  • Mandelic acid, p-bromo-
  • 4-Bromo-α-hydroxybenzeneacetic acid
  • p-Bromomandelic acid
  • 2-Hydroxy-2-(4-bromophenyl)acetic acid
  • DL-p-Bromomandelic acid
  • NSC 60138
  • DL-4-Bromomandelic acid
  • 4-Bromo-DL-mandelic acid
  • 2-(4-Bromophenyl)-2-hydroxyacetic acid

Work with 4-Bromomandelic 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-Bromomandelic acid6940-50-7

Similar compounds

4-Hydroxymandelic acid1198-84-172 % similar 4-Hydroxymandelic acid monohydrate184901-84-666 % similar (S)-Mandelic acid17199-29-063 % similar (-)-Mandelic acid611-71-263 % similar Mandelic acid611-72-363 % similar Mandelic acid90-64-263 % similar (R)-2-(4-Chlorophenyl)-2-hydroxyethanoic acid32189-36-963 % similar 4-Fluoromandelic acid395-33-563 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Methyl 4-bromo-3-hydroxybenzoate106291-80-9 3-Bromo-5-methoxybenzoic acid157893-14-6 2-(4-Bromophenoxy)acetic acid1878-91-7 O-Bromophenoxyacetic acid1879-56-7 Methyl 5-bromo-3-hydroxybenzoate192810-12-1 6-Bromo-2-hydroxy-3-methoxybenzaldehyde20035-41-0 2-Bromo-5-methoxybenzoic acid22921-68-2 5-Bromo-2-methoxybenzoic acid2476-35-9

Elsewhere

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