2-(4,4,5,5,6,6,6-heptafluorohexyl)propanedioic acid

• ChemBase ID: 7546
• Molecular Formular: C9H9F7O4
• Molecular Mass: 314.1541824
• Monoisotopic Mass: 314.03890631
• SMILES: C(CCC(C(C(F)(F)F)(F)F)(F)F)C(C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)C(C(=O)O)CCCC(C(C(F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C9H9F7O4/c10-7(11,8(12,13)9(14,15)16)3-1-2-4(5(17)18)6(19)20/h4H,1-3H2,(H,17,18)(H,19,20)
• InChIKey: CGCPPBXAEGMASM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,4,5,5,6,6,6-heptafluorohexyl)propanedioic acid
• IUPAC Traditional name: 2-(4,4,5,5,6,6,6-heptafluorohexyl)propanedioic acid
• Synonyms: 2-(4,4,5,5,6,6,6-Heptafluorohexyl)malonic acid

Database IDs

• CAS Number: 244022-64-8
• MDL Number: MFCD01862051
• PubChem SID: 160970853
• PubChem CID: 2774917

CALCULATED PROPERTIES

• Acid pKa: 2.2148278
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0072193
• LogD (pH = 7.4): -3.216006
• Log P: 2.9266787
• Molar Refractivity: 47.8982 cm^3
• Polarizability: 18.211351 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114-115°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false