chempirical

4-Chloro-3-fluorobenzoic acid

C7H4ClFO2CAS 403-17-8174.56 g/mol

Open in Covalent MOL file
OHOClF
Aryl halideCarboxylic acid

Properties

Molecular formula
C7H4ClFO2
Molar mass
174.56 g/mol
Exact mass
173.9884 Da
logP
2.18Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

Identifiers

CAS number
403-17-8
SMILES
O=C(O)c1ccc(Cl)c(F)c1
InChIKey
QPIBHIXKUQKNFP-UHFFFAOYSA-N
InChI
InChI=1S/C7H4ClFO2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11)

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

Names and synonyms

2 names
  • Benzoic acid, 4-chloro-3-fluoro-
  • 3-Fluoro-4-chlorobenzoic acid

Work with 4-Chloro-3-fluorobenzoic 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

3,4-Difluorobenzoic acid455-86-768 % similar 3,4-Dichlorobenzoic acid51-44-568 % similar 3-Fluoro-4-hydroxybenzoic acid350-29-862 % similar 4-Bromo-3-fluorobenzoic acid153556-42-460 % similar 3-Amino-4-chlorobenzoic acid2840-28-060 % similar 3-Fluoro-4-methylbenzoic acid350-28-760 % similar 4-Chloro-3-iodobenzoic acid42860-04-860 % similar 4-Amino-3-fluorobenzoic acid455-87-860 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

2-Chloro-3-fluorobenzoic acid102940-86-3 2-Chloro-5-fluorobenzoic acid2252-50-8 2-Chloro-4-fluorobenzoic acid2252-51-9 4-Fluorophenyl chloroformate38377-38-7 5-Chloro-2-fluorobenzoic acid394-30-9 3-Chloro-4-fluorobenzoic acid403-16-7 2-Chloro-6-fluorobenzoic acid434-75-3 4-Chloro-2-fluorobenzoic acid446-30-0

Elsewhere

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