1,1,5,5-tetrafluoropentane-2,4-dione

• ChemBase ID: 71466
• Molecular Formular: C5H4F4O2
• Molecular Mass: 172.0776728
• Monoisotopic Mass: 172.01474225
• SMILES: C(C(=O)CC(=O)C(F)F)(F)F
• Canonical SMILES: FC(C(=O)CC(=O)C(F)F)F
• InChI: InChI=1S/C5H4F4O2/c6-4(7)2(10)1-3(11)5(8)9/h4-5H,1H2
• InChIKey: FTTDMWQQHZSARH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,5,5-tetrafluoropentane-2,4-dione
• IUPAC Traditional name: 1,1,5,5-tetrafluoropentane-2,4-dione
• Synonyms: 1,1,5,5-Tetrafluoropentane-2,4-dione

Database IDs

• CAS Number: 70086-62-3
• MDL Number: MFCD04967379
• PubChem SID: 162037054
• PubChem CID: 12640721

CALCULATED PROPERTIES

• Acid pKa: 6.699436
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1308938
• LogD (pH = 7.4): 0.37942597
• Log P: 1.1574817
• Molar Refractivity: 26.3676 cm^3
• Polarizability: 9.943065 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT