6-bromo-2,3-difluorobenzoic acid

• ChemBase ID: 810605
• Molecular Formular: C7H3BrF2O2
• Molecular Mass: 236.9983264
• Monoisotopic Mass: 235.92844778
• SMILES: c1(C(=O)O)c(c(ccc1Br)F)F
• Canonical SMILES: OC(=O)c1c(Br)ccc(c1F)F
• InChI: InChI=1S/C7H3BrF2O2/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2H,(H,11,12)
• InChIKey: LAIYHMCGMOJBDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2,3-difluorobenzoic acid
• IUPAC Traditional name: 6-bromo-2,3-difluorobenzoic acid
• Synonyms: 2,3-DIFLUORO-6-BROMOBENZOIC ACID

Database IDs

• CAS Number: 183065-72-7

CALCULATED PROPERTIES

• Acid pKa: 2.1543384
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.44209298
• LogD (pH = 7.4): -0.8362159
• Log P: 2.6849852
• Molar Refractivity: 41.3698 cm^3
• Polarizability: 15.447343 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%