1,1-difluoropentane-2,4-dione

• ChemBase ID: 10593
• Molecular Formular: C5H6F2O2
• Molecular Mass: 136.0967464
• Monoisotopic Mass: 136.03358587
• SMILES: C(C(=O)CC(=O)C)(F)F
• Canonical SMILES: FC(C(=O)CC(=O)C)F
• InChI: InChI=1S/C5H6F2O2/c1-3(8)2-4(9)5(6)7/h5H,2H2,1H3
• InChIKey: XUGVULWHXORSOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-difluoropentane-2,4-dione
• IUPAC Traditional name: 1,1-difluoropentane-2,4-dione
• Synonyms: 1,1-Difluoropentane-2,4-dione; 1,1-Difluoroacetylacetone; (Difluoroacetyl)acetone; 1,1-Difluoro-2,4-dioxopentane; 1,1-Difluoropentane-2,4-dione 97%

Database IDs

• CAS Number: 41739-23-5
• MDL Number: MFCD20502424; MFCD02254117
• PubChem SID: 160973900
• PubChem CID: 2778488

CALCULATED PROPERTIES

• Acid pKa: 7.4045267
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.73743397
• LogD (pH = 7.4): 0.44431627
• Log P: 0.74280775
• Molar Refractivity: 26.2288 cm^3
• Polarizability: 9.883598 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 132-133°C

Safety Information

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

Product Information

• Purity: 95%; 95+%