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

• ChemBase ID: 94887
• Molecular Formular: C5HCaF6O2+
• Molecular Mass: 247.1286592
• Monoisotopic Mass: 246.95066457
• SMILES: FC(/C(=C/C(=O)C(F)(F)F)/[O-])(F)F.[Ca+2]
• Canonical SMILES: [O-]/C(=C\C(=O)C(F)(F)F)/C(F)(F)F.[Ca+2]
• InChI: InChI=1S/C5H2F6O2.Ca/c6-4(7,8)2(12)1-3(13)5(9,10)11;/h1,12H;/q;+2/p-1
• InChIKey: NQRZEQKZYXCTMD-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium 1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate
• IUPAC Traditional name: calcium(2+) 1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate
• Synonyms: Calcium hexafluoroacetylacetonate 98%

Database IDs

• CAS Number: 121012-90-6
• MDL Number: MFCD00064759
• PubChem SID: 162081541
• PubChem CID: 44717349

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
• Boiling Point: 180°C/0.07mm

Safety Information

• Storage Warning: Irritant

DETAILS

Apollo Scientific Ltd - PC2521

Employed in the CVD of superconductors