3-bromo-2,6-difluorobenzoic acid

• ChemBase ID: 289209
• Molecular Formular: C7H3BrF2O2
• Molecular Mass: 236.9983264
• Monoisotopic Mass: 235.92844778
• SMILES: O=C(O)c1c(F)ccc(Br)c1F
• Canonical SMILES: OC(=O)c1c(F)ccc(c1F)Br
• InChI: InChI=1S/C7H3BrF2O2/c8-3-1-2-4(9)5(6(3)10)7(11)12/h1-2H,(H,11,12)
• InChIKey: WEBVJSPIUIPJKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2,6-difluorobenzoic acid
• IUPAC Traditional name: 3-bromo-2,6-difluorobenzoic acid
• Synonyms: 3-Bromo-2,6-difluorobenzoic acid

Database IDs

• CAS Number: 28314-81-0
• PubChem SID: 180674740
• PubChem CID: 14491596

CALCULATED PROPERTIES

• Acid pKa: 2.3754973
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.29571083
• LogD (pH = 7.4): -0.8308125
• Log P: 2.6849852
• Molar Refractivity: 41.3698 cm^3
• Polarizability: 15.453658 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%