3,3,4,4,5,5,5-heptafluoropentan-2-one

• ChemBase ID: 9464
• Molecular Formular: C5H3F7O
• Molecular Mass: 212.0655424
• Monoisotopic Mass: 212.00721226
• SMILES: O=C(C(C(C(F)(F)F)(F)F)(F)F)C
• Canonical SMILES: CC(=O)C(C(C(F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C5H3F7O/c1-2(13)3(6,7)4(8,9)5(10,11)12/h1H3
• InChIKey: XJYXROGTQYHLTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,4,4,5,5,5-heptafluoropentan-2-one
• IUPAC Traditional name: 3,3,4,4,5,5,5-heptafluoropentan-2-one
• Synonyms: 3,3,4,4,5,5,5-heptafluoropentan-2-one; Heptafluoropropyl methyl ketone; Methyl heptafluoropropyl ketone; 3,3,4,4,5,5,5-Heptafluoro-2-pentanone; Methyl heptafluoropropyl ketone; Methyl heptafluoropropylketone 97%; 3,3,4,4,5,5,5-七氟戊-2-酮

Database IDs

• CAS Number: 355-17-9
• EC Number: 206-577-7
• MDL Number: MFCD00042079
• PubChem SID: 160972771
• PubChem CID: 67728

CALCULATED PROPERTIES

• Acid pKa: 14.436699
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6398938
• LogD (pH = 7.4): 2.6398938
• Log P: 2.6398938
• Molar Refractivity: 26.541 cm^3
• Polarizability: 9.9840765 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 63-64°C; 63-64°C
• Hydrophobicity(logP): 2.281

Safety Information

• Storage Warning: FLAMMABLE; Flammable
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: UN1224
• Hazard Class: 3
• Packing Group: II
• Risk Statements: 11-36/37/38
• Safety Statements: 23-26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H225-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 95%; 97%