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 hydrate

• ChemBase ID: 151882
• Molecular Formular: C10H4F12NiO5
• Molecular Mass: 490.8099984
• Monoisotopic Mass: 489.92205477
• SMILES: C(=C(\O[Ni]O/C(=C/C(=O)C(F)(F)F)/C(F)(F)F)/C(F)(F)F)/C(=O)C(F)(F)F.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
• InChI: InChI=1S/2C5H2F6O2.Ni.H2O/c2*6-4(7,8)2(12)1-3(13)5(9,10)11;;/h2*1,12H;;1H2/q;;+2;/p-2
• InChIKey: OMCOVIODBHSWJG-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 hydrate
• 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 hydrate
• Synonyms: Nickel(II) hexafluoroacetylacetonate hydrate; 双(六氟乙酰丙酮)合镍(II) 水合物

Database IDs

• CAS Number: 207569-13-9
• MDL Number: MFCD00150916
• PubChem SID: 162246028; 24860667
• PubChem CID: 71311534

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: true

PROPERTIES

Physical Property

• Apperance: solid
• Melting Point: 213 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 45-20/21/22-36/37/38-42/43
• Safety Statements: 53-26-36/37/39-45
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H315-H317-H319-H332-H334-H335-H350
• GHS Precautionary statements: P201-P261-P280-P305 + P351 + P338-P308 + P313

Product Information

• Purity: 98%
• Linear Formula: Ni(C5HF6O2)2 · xH2O

DETAILS

Sigma Aldrich - 339709

Packaging
5 g in glass bottle