4,4-difluoropentanoic acid

• ChemBase ID: 257371
• Molecular Formular: C5H8F2O2
• Molecular Mass: 138.1126264
• Monoisotopic Mass: 138.04923594
• SMILES: C(F)(F)(CCC(=O)O)C
• Canonical SMILES: OC(=O)CCC(F)(F)C
• InChI: InChI=1S/C5H8F2O2/c1-5(6,7)3-2-4(8)9/h2-3H2,1H3,(H,8,9)
• InChIKey: IMDBVJNJIGOFTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-difluoropentanoic acid
• IUPAC Traditional name: 4,4-difluoropentanoic acid
• Synonyms: 4,4-difluoropentanoic acid

Database IDs

• MDL Number: MFCD09806700
• PubChem SID: 164313281
• PubChem CID: 22574853

CALCULATED PROPERTIES

• Acid pKa: 4.1210876
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.73275423
• LogD (pH = 7.4): -2.4246855
• Log P: 0.6608792
• Molar Refractivity: 27.2006 cm^3
• Polarizability: 10.243788 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 247 - 249°C
• Hydrophobicity(logP): 0.539

Product Information

• Purity: 95%