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

Hazards

Warning
Irritant (GHS07)

Aggregated from 11 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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)

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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-4,5-difluorobenzoic acid150444-95-463 % similar 3-Chloro-4-hydroxybenzoic acid3964-58-762 % similar 4-Fluoro-3-hydroxybenzoic acid51446-31-262 % similar 3-Chloro-4-fluorobenzoyl chloride65055-17-662 % similar 3-Chloro-4-fluorobenzamide701-43-962 % similar 3-Bromo-4-fluorobenzoic acid1007-16-560 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Chloro-3-fluorobenzoic acid102940-86-3 3-Chloro-2-fluorobenzoic acid161957-55-7 2-Chloro-5-fluorobenzoic acid2252-50-8 2-Chloro-4-fluorobenzoic acid2252-51-9 3-Chloro-5-fluorobenzoic acid25026-64-6 4-Fluorophenyl chloroformate38377-38-7 5-Chloro-2-fluorobenzoic acid394-30-9 4-Chloro-3-fluorobenzoic acid403-17-8

Elsewhere

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