1-chloro-1,1,5,5,5-pentafluoropentane-2,4-dione

• ChemBase ID: 97167
• Molecular Formular: C5H2ClF5O2
• Molecular Mass: 224.513196
• Monoisotopic Mass: 223.96634808
• SMILES: FC(F)(Cl)C(=O)CC(=O)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)CC(=O)C(Cl)(F)F
• InChI: InChI=1S/C5H2ClF5O2/c6-4(7,8)2(12)1-3(13)5(9,10)11/h1H2
• InChIKey: ROENNRBHLMUPFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-1,1,5,5,5-pentafluoropentane-2,4-dione
• IUPAC Traditional name: 1-chloro-1,1,5,5,5-pentafluoropentane-2,4-dione
• Synonyms: 1-Chloro-1,1,5,5,5-pentafluoroacetylacetone; 1-Chloro-1,1,5,5,5-pentafluoro-2,4-pentanedione, tech.

Database IDs

• MDL Number: MFCD00041450
• PubChem SID: 162083780
• PubChem CID: 2773821

CALCULATED PROPERTIES

• Acid pKa: 1.1922127
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.35315728
• LogD (pH = 7.4): -0.38422173
• Log P: 2.7994776
• Molar Refractivity: 32.9452 cm^3
• Polarizability: 12.03775 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 92-94°C

Safety Information

• Storage Warning: Corrosive