zinc(2+) ion bis(1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate) dihydrate

• ChemBase ID: 99938
• Molecular Formular: C10H6F12O6Zn
• Molecular Mass: 515.5118784
• Monoisotopic Mass: 513.92641855
• SMILES: [Zn+2].FC(/C(=C/C(=O)C(F)(F)F)/[O-])(F)F.FC(F)(F)/C(=C/C(=O)C(F)(F)F)/[O-].O.O
• Canonical SMILES: [O-]/C(=C\C(=O)C(F)(F)F)/C(F)(F)F.[O-]/C(=C\C(=O)C(F)(F)F)/C(F)(F)F.O.O.[Zn+2]
• InChI: InChI=1S/2C5H2F6O2.2H2O.Zn/c2*6-4(7,8)2(12)1-3(13)5(9,10)11;;;/h2*1,12H;2*1H2;/q;;;;+2/p-2
• InChIKey: HHDNHEKLDWSJAJ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: zinc(2+) ion bis(1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate) dihydrate; zinc(2+) ion bis((2Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate) dihydrate
• IUPAC Traditional name: zinc, ion (zn2+) bis(1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate) dihydrate; zinc(2+) ion bis((2Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate) dihydrate
• Synonyms: Zinc hexafluoroacetylacetonate dihydrate 98%; Zinc hexafluoroacetylacetonate; Zinc hexafluoro-2,4-pentanedionate dihydrate; 六氟乙酰丙酮锌二水合物

Database IDs

• CAS Number: 16743-33-2
• MDL Number: MFCD00150577
• PubChem SID: 162086184
• PubChem CID: 5708908

CALCULATED PROPERTIES

• Acid pKa: 3.7387822
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.31378
• LogD (pH = 7.4): -1.2143137
• Log P: 2.0751166
• Molar Refractivity: 40.9013 cm^3
• Polarizability: 10.132205 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder
• Melting Point: 157-158°C; 157-158°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A