4,4,5,5,6,6,7,7,7-nonafluoroheptanoic acid

• ChemBase ID: 97975
• Molecular Formular: C7H5F9O2
• Molecular Mass: 292.0990288
• Monoisotopic Mass: 292.01458338
• SMILES: O=C(CCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)O
• Canonical SMILES: OC(=O)CCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C7H5F9O2/c8-4(9,2-1-3(17)18)5(10,11)6(12,13)7(14,15)16/h1-2H2,(H,17,18)
• InChIKey: QWHCZVLZUPZGSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5,6,6,7,7,7-nonafluoroheptanoic acid
• IUPAC Traditional name: 4,4,5,5,6,6,7,7,7-nonafluoroheptanoic acid
• Synonyms: 4,4,5,5,6,6,7,7,7-Nonafluoroheptanoic acid; 3-(Perfluorobut-1-yl)propanoic acid; 2H,2H,3H,3H-Perfluoroheptanoic acid

Database IDs

• CAS Number: 80705-13-1
• PubChem SID: 162084452
• PubChem CID: 10803537

CALCULATED PROPERTIES

• Acid pKa: 1.8983222
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.25964716
• LogD (pH = 7.4): -0.52135843
• Log P: 3.003505
• Molar Refractivity: 37.0725 cm^3
• Polarizability: 14.15664 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant