nickel(2+) ion bis((2Z)-5,5,5-trifluoro-4-oxopent-2-en-2-olate) dihydrate

• ChemBase ID: 303379
• Molecular Formular: C10H12F6NiO6
• Molecular Mass: 400.8824992
• Monoisotopic Mass: 399.98915032
• SMILES: C/C(=C/C(=O)C(F)(F)F)/[O-].C/C(=C/C(=O)C(F)(F)F)/[O-].O.O.[Ni+2]
• Canonical SMILES: O=C(C(F)(F)F)/C=C(/C)\[O-].O=C(C(F)(F)F)/C=C(/C)\[O-].O.O.[Ni+2]
• InChI: InChI=1S/2C5H5F3O2.Ni.2H2O/c2*1-3(9)2-4(10)5(6,7)8;;;/h2*2,9H,1H3;;2*1H2/q;;+2;;/p-2/b2*3-2-
• InChIKey: TXAVMKXZMQAXHU-UDVCPWNYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: nickel(2+) ion bis((2Z)-5,5,5-trifluoro-4-oxopent-2-en-2-olate) dihydrate
• IUPAC Traditional name: nickel(2+) ion bis((2Z)-5,5,5-trifluoro-4-oxopent-2-en-2-olate) dihydrate
• Synonyms: Nickel(II) 1,1,1-trifluoroacetylacetonate dihydrate; Nickel(II) 1,1,1-trifluoro-2,4-pentanedionate dihydrate; 1,1,1-三氟乙酰丙酮镍(II)二水合物

Database IDs

• CAS Number: 55534-89-9
• MDL Number: MFCD00150656

CALCULATED PROPERTIES

• Acid pKa: 7.7937493
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4746264
• LogD (pH = 7.4): 1.3295506
• Log P: 1.4768283
• Molar Refractivity: 40.1998 cm^3
• Polarizability: 9.872304 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Safety Information

• European Hazard Symbols: Toxic (T)
• Risk Statements: 49-22-36/38-43
• Safety Statements: 53-45
• TSCA Listed: 否
• GHS Pictograms: GHS07; GHS08
• GHS Hazard statements: H350-H302-H315-H319-H317
• GHS Precautionary statements: P201-P308+P313