calcium 1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate hydrate

• ChemBase ID: 94334
• Molecular Formular: C5H3CaF6O3+
• Molecular Mass: 265.1439392
• Monoisotopic Mass: 264.96122926
• SMILES: FC(F)(F)/C(=C/C(=O)C(F)(F)F)/[O-].[Ca+2].O
• Canonical SMILES: [O-]/C(=C\C(=O)C(F)(F)F)/C(F)(F)F.O.[Ca+2]
• InChI: InChI=1S/C5H2F6O2.Ca.H2O/c6-4(7,8)2(12)1-3(13)5(9,10)11;;/h1,12H;;1H2/q;+2;/p-1
• InChIKey: DEOJPWXJMFWIOO-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium 1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate hydrate
• IUPAC Traditional name: calcium(2+) 1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate hydrate
• Synonyms: Calcium hexafluoroacetylacetonate dihydrate 97%

Database IDs

• MDL Number: MFCD00151016
• PubChem SID: 162080988
• PubChem CID: 44717257

CALCULATED PROPERTIES

• Acid pKa: 2.7387822
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.61847794
• LogD (pH = 7.4): -1.4234238
• Log P: 2.0751166
• Molar Refractivity: 40.9013 cm^3
• Polarizability: 10.132205 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135-140°C

Safety Information

• Storage Warning: Irritant