chempirical

3-Chloro-4-fluorobenzoic acid

C7H4ClFO2CAS 403-16-7174.56 g/mol

Open in Covalent MOL file
OHOFCl
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
403-16-7
SMILES
O=C(O)c1ccc(F)c(Cl)c1
InChIKey
PKTSBFXIHLYGEY-UHFFFAOYSA-N
InChI
InChI=1S/C7H4ClFO2/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,(H,10,11)

Weigh it out

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

Names and synonyms

2 names
  • Benzoic acid, 3-chloro-4-fluoro-
  • 5-Chloro-4-difluorobenzoic acid

Work with 3-Chloro-4-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-Chloro-4-hydroxybenzoic acid3964-58-762 % similar 3-Bromo-4-fluorobenzoic acid1007-16-560 % similar 3-Amino-4-fluorobenzoic acid2365-85-760 % similar 4-Amino-3-chlorobenzoic acid2486-71-760 % similar 1-(3-Chloro-4-fluorophenyl)ethanone2923-66-260 % similar 4-Fluoro-3-methylbenzoic acid403-15-660 % 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 4-Chloro-3-fluorobenzoic acid403-17-8 2-Chloro-6-fluorobenzoic acid434-75-3 4-Chloro-2-fluorobenzoic acid446-30-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook