2-bromo-3,4-difluorobenzoic acid

• ChemBase ID: 287771
• Molecular Formular: C7H3BrF2O2
• Molecular Mass: 236.9983264
• Monoisotopic Mass: 235.92844778
• SMILES: OC(=O)c1c(Br)c(F)c(F)cc1
• Canonical SMILES: OC(=O)c1ccc(c(c1Br)F)F
• InChI: InChI=1S/C7H3BrF2O2/c8-5-3(7(11)12)1-2-4(9)6(5)10/h1-2H,(H,11,12)
• InChIKey: SPVFFPDJYPMULI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3,4-difluorobenzoic acid
• IUPAC Traditional name: 2-bromo-3,4-difluorobenzoic acid
• Synonyms: 2-Bromo-3,4-difluorobenzoic acid

Database IDs

• CAS Number: 170108-05-1
• MDL Number: MFCD09835210
• PubChem SID: 180673302
• PubChem CID: 22621204

CALCULATED PROPERTIES

• Acid pKa: 3.0963943
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.31101224
• LogD (pH = 7.4): -0.7769816
• Log P: 2.6849852
• Molar Refractivity: 41.3698 cm^3
• Polarizability: 15.451679 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%