chempirical

4-Bromo-2-fluorobenzoic acid

C7H4BrFO2CAS 112704-79-7219.01 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
Melting point
204–208 °C
logP
2.29Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

Identifiers

CAS number
112704-79-7
SMILES
O=C(O)c1ccc(Br)cc1F
InChIKey
ZQQSRVPOAHYHEL-UHFFFAOYSA-N
InChI
InChI=1S/C7H4BrFO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)

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

Names and synonyms

3 names
  • Benzoic acid, 4-bromo-2-fluoro-
  • 2-Fluoro-4-bromobenzoic acid
  • NSC 190364

Work with 4-Bromo-2-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

4-Bromophthalic acid6968-28-168 % similar 2-Fluoro-4-hydroxybenzoic acid65145-13-367 % similar 2,4-Difluorobenzoic acid1583-58-064 % similar 2,4-Dibromobenzoic acid611-00-764 % similar 2-Amino-4-bromobenzoic acid20776-50-562 % similar 4-Bromo-2,6-difluorobenzoic acid183065-68-161 % similar 4-Bromo-2-iodobenzoic acid1133123-02-060 % similar 2-Fluoro-4-iodobenzoic acid124700-40-960 % 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 2-Bromo-3-fluorobenzoic acid132715-69-6 5-Bromo-2-fluorobenzoic acid146328-85-0 4-Bromo-3-fluorobenzoic acid153556-42-4 3-Bromo-2-fluorobenzoic acid161957-56-8 2-Bromo-5-fluorobenzoic acid394-28-5

Elsewhere

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