5-bromo-2,4-difluorobenzoic acid

• ChemBase ID: 162840
• Molecular Formular: C7H3BrF2O2
• Molecular Mass: 236.9983264
• Monoisotopic Mass: 235.92844778
• SMILES: Brc1cc(C(=O)O)c(cc1F)F
• Canonical SMILES: OC(=O)c1cc(Br)c(cc1F)F
• InChI: InChI=1S/C7H3BrF2O2/c8-4-1-3(7(11)12)5(9)2-6(4)10/h1-2H,(H,11,12)
• InChIKey: BLSMDXUAEFVYID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2,4-difluorobenzoic acid
• IUPAC Traditional name: 5-bromo-2,4-difluorobenzoic acid
• Synonyms: 5-Bromo-2,4-difluoro-benzoic Acid; 3-Bromo-4,6-difluorobenzoic Acid

Database IDs

• CAS Number: 28314-83-2
• PubChem SID: 162256975
• PubChem CID: 11160728

CALCULATED PROPERTIES

• Acid pKa: 3.3181531
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5193711
• LogD (pH = 7.4): -0.7372071
• Log P: 2.6849852
• Molar Refractivity: 41.3698 cm^3
• Polarizability: 15.451868 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide; Methanol; Water