nickel(2+) ion 1,1,1-trifluoro-4-oxopent-2-en-2-olate hydrate

• ChemBase ID: 98252
• Molecular Formular: C5H6F3NiO3+
• Molecular Mass: 229.7879496
• Monoisotopic Mass: 228.96224661
• SMILES: FC(/C(=C/C(=O)C)/[O-])(F)F.[Ni+2].O
• Canonical SMILES: [O-]/C(=C\C(=O)C)/C(F)(F)F.O.[Ni+2]
• InChI: InChI=1S/C5H5F3O2.Ni.H2O/c1-3(9)2-4(10)5(6,7)8;;/h2,10H,1H3;;1H2/q;+2;/p-1
• InChIKey: OEGOHWMGPATJDC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: nickel(2+) ion 1,1,1-trifluoro-4-oxopent-2-en-2-olate hydrate
• IUPAC Traditional name: nickel(2+) 1,1,1-trifluoro-4-oxopent-2-en-2-olate hydrate
• Synonyms: Nickel trifluoroacetylacetonate dihydrate 97%

Database IDs

• CAS Number: 14324-83-5
• MDL Number: MFCD00150656
• PubChem SID: 162084702
• PubChem CID: 44717572

CALCULATED PROPERTIES

• Acid pKa: 3.7207158
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.8360045
• LogD (pH = 7.4): -2.3542204
• Log P: 0.942788
• Molar Refractivity: 39.8911 cm^3
• Polarizability: 9.87203 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive