chempirical

2,6-Difluoromandelic acid

C8H6F2O3CAS 207981-50-8188.13 g/mol

Open in Covalent MOL file
FOOHOHF
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
207981-50-8
SMILES
C1=CC(=C(C(=C1)F)C(C(=O)O)O)F
InChIKey
BMZWDQNFSCPFCG-UHFFFAOYSA-N
InChI
InChI=1S/C8H6F2O3/c9-4-2-1-3-5(10)6(4)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.

Work with 2,6-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

(S)-Mandelic acid17199-29-052 % similar (-)-Mandelic acid611-71-252 % similar Mandelic acid611-72-352 % similar Mandelic acid90-64-252 % similar 4-Fluoromandelic acid395-33-551 % similar 2,6-Difluoro-l-phenylalanine33787-05-249 % similar 2-Chloromandelic acid10421-85-949 % similar (-)-2-Chloromandelic acid52950-18-249 % 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 3,5-Difluoromandelic acid132741-31-2 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

Elsewhere

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