2-bromo-3,5-difluorobenzoic acid

• ChemBase ID: 287772
• Molecular Formular: C7H3BrF2O2
• Molecular Mass: 236.9983264
• Monoisotopic Mass: 235.92844778
• SMILES: O=C(O)c1cc(F)cc(F)c1Br
• Canonical SMILES: Fc1cc(F)c(c(c1)C(=O)O)Br
• InChI: InChI=1S/C7H3BrF2O2/c8-6-4(7(11)12)1-3(9)2-5(6)10/h1-2H,(H,11,12)
• InChIKey: KBOFTBQUYXDFEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3,5-difluorobenzoic acid
• IUPAC Traditional name: 2-bromo-3,5-difluorobenzoic acid
• Synonyms: 2-Bromo-3,5-difluorobenzoic acid

Database IDs

• CAS Number: 651027-01-9
• PubChem SID: 180673303
• PubChem CID: 11379374

CALCULATED PROPERTIES

• Acid pKa: 2.601835
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.122511655
• LogD (pH = 7.4): -0.8217045
• Log P: 2.6849852
• Molar Refractivity: 41.3698 cm^3
• Polarizability: 15.453922 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%