2,2,3,3,4,4,5,5-octafluoropentanoic acid

• ChemBase ID: 9890
• Molecular Formular: C5H2F8O2
• Molecular Mass: 246.0554056
• Monoisotopic Mass: 245.99270506
• SMILES: O=C(C(C(C(C(F)F)(F)F)(F)F)(F)F)O
• Canonical SMILES: FC(C(C(C(C(=O)O)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C5H2F8O2/c6-1(7)3(8,9)5(12,13)4(10,11)2(14)15/h1H,(H,14,15)
• InChIKey: VGFKXVSMDOKOJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3,4,4,5,5-octafluoropentanoic acid
• IUPAC Traditional name: 2,2,3,3,4,4,5,5-octafluoropentanoic acid
• Synonyms: 5H-Octafluoropentanoic acid; 5H-Octafluoropentanoic acid 97%; 5H-Octafluoropentanoic acid; 5H-Octafluorovaleric acid; 5H-Perfluoropentanoic acid; 5H-全氟戊酸

Database IDs

• CAS Number: 376-72-7
• EC Number: 206-812-3
• MDL Number: MFCD00054690
• Beilstein Number: 1797233
• PubChem SID: 160973197
• PubChem CID: 120227

CALCULATED PROPERTIES

• Acid pKa: 0.9377825
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.96881354
• LogD (pH = 7.4): -1.0068104
• Log P: 2.5221505
• Molar Refractivity: 26.7682 cm^3
• Polarizability: 10.789635 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 0°C; 0°C
• Boiling Point: 160-166°C; 165-166°C; 165-166°C
• Density: 1.725
• Refractive Index: 1.319; 1.3190

Safety Information

• Storage Warning: CORROSIVE; Corrosive
• RTECS: YV7799000
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 22-34
• Safety Statements: 20-26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Hazard statements: H314-H318-H302
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 96%; 97%