2,3-Difluoromandelic acid

C₈H₆F₂O₃CAS 207974-19-4188.13 g/mol

Open in Covalent MOL file

Alcohol Aryl halide Carboxylic 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 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 2

Hazards

Danger

H314 Causes severe skin burns and eye damage20% of notifiers
H315 Causes skin irritation80% of notifiers
H319 Causes serious eye irritation80% of notifiers
H335 May cause respiratory irritation80% of notifiers

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number

207974-19-4

SMILES

C1=CC(=C(C(=C1)F)F)C(C(=O)O)O

InChIKey

LBJOAPZLJUKPRG-UHFFFAOYSA-N

InChI

InChI=1S/C8H6F2O3/c9-5-3-1-2-4(6(5)10)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 2,3-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

2-Chloromandelic acid10421-85-955 % similar (-)-2-Chloromandelic acid52950-18-255 % similar (S)-2-Chloromandelic acid52950-19-355 % similar (2-Fluorophenyl)glycine2343-27-350 % similar 4-Fluoromandelic acid395-33-546 % similar 2,3-Difluorobenzoic acid4519-39-546 % similar (S)-Mandelic acid17199-29-046 % similar (-)-Mandelic acid611-71-246 % 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 2,6-Difluoromandelic acid207981-50-8

Elsewhere

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