3,5-Difluoromandelic acid

C8H6F2O3CAS 132741-31-2188.13 g/mol

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AlcoholAryl halideCarboxylic acid

Properties

Molecular formula
C8H6F2O3
Molar mass
188.13 g/mol
Exact mass
188.0285 Da
logP
1.08Crippen estimate
Polar surface area
57.5 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 6 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
132741-31-2
SMILES
O=C(O)C(O)c1cc(F)cc(F)c1
InChIKey
PHMLPPFFMSRWBK-UHFFFAOYSA-N
InChI
InChI=1S/C8H6F2O3/c9-5-1-4(2-6(10)3-5)7(11)8(12)13/h1-3,7,11H,(H,12,13)

Weigh it out

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

Names and synonyms

4 names
  • Benzeneacetic acid, 3,5-difluoro-α-hydroxy-
  • 3,5-Difluoro-α-hydroxybenzeneacetic acid
  • (3,5-Difluorophenyl)(hydroxy)acetic acid
  • 2-(3,5-Difluorophenyl)-2-hydroxyacetic acid

Work with 3,5-Difluoromandelic 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

4-Fluoromandelic acid395-33-568 % similar (S)-Mandelic acid17199-29-053 % similar (-)-Mandelic acid611-71-253 % similar Mandelic acid611-72-353 % similar Mandelic acid90-64-253 % similar 4-Hydroxymandelic acid1198-84-152 % similar (±)-3,4-Dihydroxymandelic acid14883-87-550 % similar 3-Chloromandelic acid16273-37-349 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2,6-Difluoro-4-methoxybenzoic acid123843-65-2 2-(3,4-Difluorophenyl)-2-hydroxyacetic acid132741-29-8 2,4-Difluoromandelic acid132741-30-1 4-Difluoromethoxy-3-hydroxybenzaldehyde151103-08-1 2,4-Difluoro-3-methoxybenzoic acid178974-97-5 2,5-Difluoro-α-hydroxybenzeneacetic acid207853-61-0 2,3-Difluoromandelic acid207974-19-4 2,6-Difluoromandelic acid207981-50-8

Elsewhere

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