2,2-difluoropentanedioic acid

• ChemBase ID: 293065
• Molecular Formular: C5H6F2O4
• Molecular Mass: 168.0955464
• Monoisotopic Mass: 168.02341511
• SMILES: O=C(O)C(F)(F)CCC(=O)O
• Canonical SMILES: OC(=O)CCC(C(=O)O)(F)F
• InChI: InChI=1S/C5H6F2O4/c6-5(7,4(10)11)2-1-3(8)9/h1-2H2,(H,8,9)(H,10,11)
• InChIKey: PIVAHSCRTJPWJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoropentanedioic acid
• IUPAC Traditional name: 2,2-difluoropentanedioic acid
• Synonyms: 2,2-Difluoropentanedioic acid

Database IDs

• CAS Number: 380-86-9
• MDL Number: MFCD20640982
• PubChem SID: 180678596
• PubChem CID: 20455501

CALCULATED PROPERTIES

• Acid pKa: 2.5795088
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.9972692
• LogD (pH = 7.4): -6.297877
• Log P: 0.42948517
• Molar Refractivity: 28.5212 cm^3
• Polarizability: 11.105638 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%