1,1,1,2,2-pentafluoropentan-3-one

• ChemBase ID: 12055
• Molecular Formular: C5H5F5O
• Molecular Mass: 176.084616
• Monoisotopic Mass: 176.02605588
• SMILES: C(C(C(=O)CC)(F)F)(F)(F)F
• Canonical SMILES: CCC(=O)C(C(F)(F)F)(F)F
• InChI: InChI=1S/C5H5F5O/c1-2-3(11)4(6,7)5(8,9)10/h2H2,1H3
• InChIKey: GODCHPKYUKOQKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2,2-pentafluoropentan-3-one
• IUPAC Traditional name: 1,1,1,2,2-pentafluoropentan-3-one
• Synonyms: Pentafluoroethyl ethyl ketone; 1,1,1,2,2-Pentafluoro-3-oxopentane; Pentafluoroethyl ethyl ketone 97%

Database IDs

• CAS Number: 378-72-3
• MDL Number: MFCD00053172
• PubChem SID: 160975362
• PubChem CID: 238290

CALCULATED PROPERTIES

• Acid pKa: 14.725245
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.639787
• LogD (pH = 7.4): 2.639787
• Log P: 2.639787
• Molar Refractivity: 26.4999 cm^3
• Polarizability: 9.743777 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 62°C
• Density: 1.554
• Refractive Index: 1.3905

Safety Information

• Storage Warning: Flammable; IRRITANT, FLAMMABLE
• TSCA Listed: false

Product Information

• Purity: 97%