1,1,1,3,5,5,5-heptafluoropentane-2,4-dione

• ChemBase ID: 6558
• Molecular Formular: C5HF7O2
• Molecular Mass: 226.0490624
• Monoisotopic Mass: 225.98647681
• SMILES: C(F)(C(=O)C(F)(F)F)C(=O)C(F)(F)F
• Canonical SMILES: FC(C(=O)C(F)(F)F)C(=O)C(F)(F)F
• InChI: InChI=1S/C5HF7O2/c6-1(2(13)4(7,8)9)3(14)5(10,11)12/h1H
• InChIKey: GRHYFDZMGZYXAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,3,5,5,5-heptafluoropentane-2,4-dione
• IUPAC Traditional name: 1,1,1,3,5,5,5-heptafluoropentane-2,4-dione
• Synonyms: 1,1,1,3,5,5,5-Heptafluoropentan-2,4-dione; 1,1,1,3,5,5,5-Heptafluoroacetylacetone; 1,1,1,3,5,5,5-Heptafluoropentane-2,4-dione; 3H-Perfluoroacetylacetone; 1,1,1,3,5,5,5-heptafluoropentane-2,4-dione; 3H-Perfluoropentane-2,4-dione 97%; 1,1,1,3,5,5,5-七氟代戊烷-2,4-二酮

Database IDs

• CAS Number: 77968-17-3
• EC Number: 000-000-0
• MDL Number: MFCD00153187
• Beilstein Number: 9194682
• PubChem SID: 160969865
• PubChem CID: 2774932

CALCULATED PROPERTIES

• Acid pKa: 4.6843734
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8938127
• LogD (pH = 7.4): 0.21631122
• Log P: 2.7687244
• Molar Refractivity: 27.7565 cm^3
• Polarizability: 10.307249 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 70-72°C; 70-72°C
• Flash Point: none°C
• Refractive Index: 1.329; 1.3290

Safety Information

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

Product Information

• Purity: 97%