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

Hazards

Warning
Irritant (GHS07)

Aggregated from 9 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
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

4-Bromo-2,3-difluorobenzoic acid194804-91-674 % similar 2,3-Difluorobenzoic acid4519-39-566 % similar 3-Chloro-2-fluorobenzoic acid161957-55-764 % similar 2-Bromobenzoic acid88-65-363 % similar 2-Fluoro-3-methylbenzoic acid315-31-162 % similar 2-Amino-4-bromo-3-fluorobenzoic acid1416013-62-161 % similar 5-Bromonaphthalene-1-carboxylic acid16726-67-361 % similar 3-Bromo-2-chlorobenzoic acid56961-27-461 % 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 3-Bromo-5-fluorobenzoic acid176548-70-2 2-Bromo-6-fluorobenzoic acid2252-37-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook