1,1,1,5,5,5-hexafluoro-4-({[(1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-yl)oxy]nickelio}oxy)pent-3-en-2-one trihydrate

• ChemBase ID: 98742
• Molecular Formular: C10H8F12NiO7
• Molecular Mass: 526.8405584
• Monoisotopic Mass: 525.94318414
• SMILES: FC(C(=O)/C=C(/O[Ni]O/C(=C\C(=O)C(F)(F)F)/C(F)(F)F)\C(F)(F)F)(F)F.O.O.O
• Canonical SMILES: O=C(C(F)(F)F)/C=C(\C(F)(F)F)/O[Ni]O/C(=C\C(=O)C(F)(F)F)/C(F)(F)F.O.O.O
• InChI: InChI=1S/2C5H2F6O2.Ni.3H2O/c2*6-4(7,8)2(12)1-3(13)5(9,10)11;;;;/h2*1,12H;;3*1H2/q;;+2;;;/p-2
• InChIKey: VIIILQDKQVADLC-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,5,5,5-hexafluoro-4-({[(1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-yl)oxy]nickelio}oxy)pent-3-en-2-one trihydrate
• IUPAC Traditional name: 1,1,1,5,5,5-hexafluoro-4-({[(1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-yl)oxy]nickelio}oxy)pent-3-en-2-one trihydrate
• Synonyms: Nickel hexafluoroacetylacetonate trihydrate 97%

Database IDs

• CAS Number: 14949-69-0
• PubChem SID: 162085114
• PubChem CID: 45933706

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4422
• LogD (pH = 7.4): 3.4422
• Log P: 3.4422
• Molar Refractivity: 58.2732 cm^3
• Polarizability: 23.662783 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 213°C

Safety Information

• Storage Warning: Toxic