4-bromo-4,4-difluorobut-2-enoic acid

• ChemBase ID: 94187
• Molecular Formular: C4H3BrF2O2
• Molecular Mass: 200.9662264
• Monoisotopic Mass: 199.92844778
• SMILES: OC(=O)/C=C/C(Br)(F)F
• Canonical SMILES: OC(=O)/C=C/C(Br)(F)F
• InChI: InChI=1S/C4H3BrF2O2/c5-4(6,7)2-1-3(8)9/h1-2H,(H,8,9)
• InChIKey: HKQNBPWCRLEJGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-4,4-difluorobut-2-enoic acid
• IUPAC Traditional name: 4-bromo-4,4-difluorobut-2-enoic acid
• Synonyms: 4-Bromo-4,4-difluorobut-2-enoic acid 97%

Database IDs

• MDL Number: MFCD00153691
• PubChem SID: 162080842
• PubChem CID: 5702817

CALCULATED PROPERTIES

• Acid pKa: 2.878116
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.93119574
• LogD (pH = 7.4): -1.8463242
• Log P: 1.6410688
• Molar Refractivity: 31.5407 cm^3
• Polarizability: 11.464135 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive