4,4,5,5,5-pentafluoropentanoic acid

• ChemBase ID: 100789
• Molecular Formular: C5H5F5O2
• Molecular Mass: 192.084016
• Monoisotopic Mass: 192.0209705
• SMILES: O=C(O)CCC(C(F)(F)F)(F)F
• Canonical SMILES: OC(=O)CCC(C(F)(F)F)(F)F
• InChI: InChI=1S/C5H5F5O2/c6-4(7,5(8,9)10)2-1-3(11)12/h1-2H2,(H,11,12)
• InChIKey: HHSIXPRDVJARSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5,5-pentafluoropentanoic acid
• IUPAC Traditional name: 4,4,5,5,5-pentafluoropentanoic acid
• Synonyms: 4,4,5,5,5-Pentafluoropentanoic acid; 4,4,5,5,5-Pentafluoropentanoic acid; 2H,2H,3H,3H-Perfluoropentanoic acid

Database IDs

• CAS Number: 3637-31-8
• MDL Number: MFCD08458152
• PubChem SID: 162087465
• PubChem CID: 23423163

CALCULATED PROPERTIES

• Acid pKa: 3.1800642
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.69377774
• LogD (pH = 7.4): -1.8466643
• Log P: 1.6022197
• Molar Refractivity: 27.7365 cm^3
• Polarizability: 10.388687 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 90%