4-bromo-2,5-difluorobenzoic acid

• ChemBase ID: 289055
• Molecular Formular: C7H3BrF2O2
• Molecular Mass: 236.9983264
• Monoisotopic Mass: 235.92844778
• SMILES: O=C(O)c1cc(F)c(Br)cc1F
• Canonical SMILES: Fc1cc(C(=O)O)c(cc1Br)F
• InChI: InChI=1S/C7H3BrF2O2/c8-4-2-5(9)3(7(11)12)1-6(4)10/h1-2H,(H,11,12)
• InChIKey: YWZSTHLOAZTDFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2,5-difluorobenzoic acid
• IUPAC Traditional name: 4-bromo-2,5-difluorobenzoic acid
• Synonyms: 4-Bromo-2,5-difluorobenzoic acid

Database IDs

• CAS Number: 28314-82-1
• PubChem SID: 180674586
• PubChem CID: 822857

CALCULATED PROPERTIES

• Acid pKa: 2.9252036
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.15474898
• LogD (pH = 7.4): -0.79783976
• Log P: 2.6849852
• Molar Refractivity: 41.3698 cm^3
• Polarizability: 15.45287 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%