chempirical

4-Bromo-3-fluorobenzoic acid

C7H4BrFO2CAS 153556-42-4219.01 g/mol

Open in Covalent MOL file
OHOBrF
Aryl halideCarboxylic acid

Properties

Molecular formula
C7H4BrFO2
Molar mass
219.01 g/mol
Exact mass
217.9379 Da
logP
2.29Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

Identifiers

CAS number
153556-42-4
SMILES
O=C(O)c1ccc(Br)c(F)c1
InChIKey
RMYOGXPGIDWJLU-UHFFFAOYSA-N
InChI
InChI=1S/C7H4BrFO2/c8-5-2-1-4(7(10)11)3-6(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, 4-bromo-3-fluoro-
  • 3-Fluoro-4-bromobenzoic acid

Work with 4-Bromo-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 4-Bromo-1,3-benzenedicarboxylic acid6939-93-164 % similar 3-Bromo-4,5-difluorobenzoic acid1244642-73-663 % similar 3-Fluoro-4-hydroxybenzoic acid350-29-862 % similar 3-Amino-4-bromobenzoic acid2840-29-160 % similar 3-Fluoro-4-methylbenzoic acid350-28-760 % similar 4-Chloro-3-fluorobenzoic acid403-17-860 % similar 4-Amino-3-fluorobenzoic acid455-87-860 % similar

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

Same formula

2-Bromo-4-fluorobenzoic acid1006-41-3 3-Bromo-4-fluorobenzoic acid1007-16-5 4-Bromo-2-fluorobenzoic acid112704-79-7 2-Bromo-3-fluorobenzoic acid132715-69-6 5-Bromo-2-fluorobenzoic acid146328-85-0 3-Bromo-2-fluorobenzoic acid161957-56-8 2-Bromo-5-fluorobenzoic acid394-28-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook