chempirical

3-Bromo-2-fluorobenzoic acid

C7H4BrFO2CAS 161957-56-8219.01 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
161957-56-8
SMILES
O=C(O)c1cccc(Br)c1F
InChIKey
UVKURTLVTLRSSM-UHFFFAOYSA-N
InChI
InChI=1S/C7H4BrFO2/c8-5-3-1-2-4(6(5)9)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, 3-bromo-2-fluoro-
  • 3-Bromo-2-fluorobenzenecarboxylic acid
  • 2-Fluoro-3-bromobenzoic acid

Work with 3-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

2,3-Difluorobenzoic acid4519-39-566 % similar 2-Bromobenzoic acid88-65-363 % similar 3-Bromo-2-chlorobenzoic acid56961-27-461 % similar 1-(3-Bromo-2-fluorophenyl)ethanone161957-61-559 % similar 8-Bromo-1-naphthalenecarboxylic acid1729-99-359 % similar 2-Amino-3-bromobenzoic acid20776-51-659 % similar 2-Fluoro-3-(trifluoromethyl)benzoic acid115029-22-658 % similar 3-Bromo-2,6-difluorobenzoic acid28314-81-056 % 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 4-Bromo-3-fluorobenzoic acid153556-42-4 2-Bromo-5-fluorobenzoic acid394-28-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook