2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctanoic acid

• ChemBase ID: 99288
• Molecular Formular: C8H2F14O2
• Molecular Mass: 396.0779248
• Monoisotopic Mass: 395.98312438
• SMILES: FC(C(F)F)(F)C(C(F)(F)C(F)(F)C(C(C(=O)O)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(C(C(C(C(C(C(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C8H2F14O2/c9-1(10)3(11,12)5(15,16)7(19,20)8(21,22)6(17,18)4(13,14)2(23)24/h1H,(H,23,24)
• InChIKey: AEBAYKKLSQLBDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctanoic acid
• IUPAC Traditional name: 2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorooctanoic acid
• Synonyms: 2,2,3,3,4,4,5,5,6,6,7,7,8,8-Tetradecafluorooctanoic acid; 8H-Perfluorooctanoic acid 97%

Database IDs

• CAS Number: 13973-14-3
• PubChem SID: 162085569
• PubChem CID: 14922999

CALCULATED PROPERTIES

• Acid pKa: -3.0831993
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.094615
• LogD (pH = 7.4): 1.0946112
• Log P: 4.6240788
• Molar Refractivity: 40.7722 cm^3
• Polarizability: 16.53098 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41°C
• Flash Point: none°C

Safety Information

• Storage Warning: Irritant