chempirical

2-Chloro-6-fluorobenzoic acid

C7H4ClFO2CAS 434-75-3174.56 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
Melting point
160 °C
logP
2.18Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

Identifiers

CAS number
434-75-3
SMILES
O=C(O)c1c(F)cccc1Cl
InChIKey
XNTIGDVFBDJLTQ-UHFFFAOYSA-N
InChI
InChI=1S/C7H4ClFO2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H,10,11)

Weigh it out

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

Names and synonyms

3 names
  • Benzoic acid, 2-chloro-6-fluoro-
  • NSC 190689
  • 6-Chloro-2-fluorobenzoic acid

Work with 2-Chloro-6-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

2,6-Difluorobenzoic acid385-00-275 % similar 2,6-Dichlorobenzoic acid50-30-671 % similar 3-Fluorophthalic acid1583-67-166 % similar 2,6-Dichloro-3-fluorobenzoic acid178813-78-065 % similar 2-Fluoro-6-iodobenzoic acid111771-08-562 % similar 2-Chloro-6-hydroxybenzoic acid56961-31-061 % similar 2-Chloro-6-fluorobenzoyl chloride79455-63-361 % similar 2-Chloro-6-methylbenzoic acid21327-86-659 % 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 4-Chloro-3-fluorobenzoic acid403-17-8 4-Chloro-2-fluorobenzoic acid446-30-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook