3-Bromo-4,5-difluorobenzoic acid

C7H3BrF2O2CAS 1244642-73-6237.00 g/mol

Open in Covalent MOL file
OHOFFBr
Aryl halideCarboxylic acid

Properties

Molecular formula
C7H3BrF2O2
Molar mass
237.00 g/mol
Exact mass
235.9284 Da
logP
2.43Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

Search the SDS library

Identifiers

CAS number
1244642-73-6
SMILES
O=C(O)c1cc(F)c(F)c(Br)c1
InChIKey
PBUNICLVOHJWRN-UHFFFAOYSA-N
InChI
InChI=1S/C7H3BrF2O2/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2H,(H,11,12)

Weigh it out

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

Names and synonyms

1 names
  • Benzoic acid, 3-bromo-4,5-difluoro-

Work with 3-Bromo-4,5-difluorobenzoic 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

3,4,5-Trifluorobenzoic acid121602-93-573 % similar 3-Bromo-4-fluorobenzoic acid1007-16-563 % similar 4-Bromo-3-fluorobenzoic acid153556-42-463 % similar 3-Chloro-4,5-difluorobenzoic acid150444-95-461 % similar 3,5-Dibromo-4-hydroxybenzoic acid3337-62-056 % similar 4-Amino-3,5-dibromobenzoic acid4123-72-254 % similar 3,5-Dibromo-4-methylbenzoic acid67973-32-454 % similar 2,3,5,6-Tetrafluorobenzoic acid652-18-653 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Bromo-2,2-difluoro-1,3-benzodioxole144584-66-7 2-Bromo-3,4-difluorobenzoic acid170108-05-1 4-Bromo-2,6-difluorobenzoic acid183065-68-1 4-Bromo-2,3-difluorobenzoic acid194804-91-6 3-Bromo-2,6-difluorobenzoic acid28314-81-0 4-Bromo-2,5-difluorobenzoic acid28314-82-1 5-Bromo-2,4-difluorobenzoic acid28314-83-2 5-Bromo-2,2-difluorobenzodioxole33070-32-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook