3,3-difluoropentanedioic acid

• ChemBase ID: 98736
• Molecular Formular: C5H6F2O4
• Molecular Mass: 168.0955464
• Monoisotopic Mass: 168.02341511
• SMILES: OC(=O)CC(CC(=O)O)(F)F
• Canonical SMILES: OC(=O)CC(CC(=O)O)(F)F
• InChI: InChI=1S/C5H6F2O4/c6-5(7,1-3(8)9)2-4(10)11/h1-2H2,(H,8,9)(H,10,11)
• InChIKey: DJEGOLDQLZCAOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-difluoropentanedioic acid
• IUPAC Traditional name: 3,3-difluoropentanedioic acid
• Synonyms: 3,3-Difluoropentane-1,5-dioic acid; 2,2-Difluoropropane-1,3-dicarboxylic acid; 3,3-Difluoroglutaric acid; 3,3-difluoropentanedioic acid

Database IDs

• CAS Number: 41131-19-5
• MDL Number: MFCD00526362
• PubChem SID: 162105176
• PubChem CID: 2345305

CALCULATED PROPERTIES

• Acid pKa: 3.3566375
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.2489784
• LogD (pH = 7.4): -6.2556663
• Log P: 0.30215976
• Molar Refractivity: 28.205 cm^3
• Polarizability: 11.104053 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.821

Safety Information

• Storage Warning: Corrosive/Hygroscopic

Product Information

• Purity: 95%