chempirical

2,4-Difluoromandelic acid

C8H6F2O3CAS 132741-30-1188.13 g/mol

Open in Covalent MOL file
FFOOHOH
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

Identifiers

CAS number
132741-30-1
SMILES
C1=CC(=C(C=C1F)F)C(C(=O)O)O
InChIKey
RRRQFGNNRJHLNV-UHFFFAOYSA-N
InChI
InChI=1S/C8H6F2O3/c9-4-1-2-5(6(10)3-4)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 2,4-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 acid395-33-558 % similar 2-Chloromandelic acid10421-85-948 % similar (-)-2-Chloromandelic acid52950-18-248 % similar (S)-2-Chloromandelic acid52950-19-348 % similar 2,4-Difluorobenzoic acid1583-58-046 % similar 2,4-Difluorophenylacetic acid81228-09-343 % similar 2,5-Difluorobenzoic acid2991-28-843 % similar (S)-Mandelic acid17199-29-042 % 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 3,5-Difluoromandelic acid132741-31-2 2,5-Difluoro-α-hydroxybenzeneacetic acid207853-61-0 2,3-Difluoro-4-methoxybenzoic acid329014-60-0 4-(Difluoromethoxy)benzoic acid4837-20-1 3,4-Difluoro-2-methoxybenzoic acid875664-52-1

Elsewhere

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