yttrium(3+) ion tris(1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate)

• ChemBase ID: 99932
• Molecular Formular: C15H3F18O6Y
• Molecular Mass: 710.0578276
• Monoisotopic Mass: 709.87006878
• SMILES: [Y+3].FC(/C(=C/C(=O)C(F)(F)F)/[O-])(F)F.FC(F)(F)/C(=C/C(=O)C(F)(F)F)/[O-].FC(F)(F)/C(=C/C(=O)C(F)(F)F)/[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-]/C(=C\C(=O)C(F)(F)F)/C(F)(F)F.[Y+3]
• InChI: InChI=1S/3C5H2F6O2.Y/c3*6-4(7,8)2(12)1-3(13)5(9,10)11;/h3*1,12H;/q;;;+3/p-3
• InChIKey: VJOUMINOGFSOBW-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: yttrium(3+) ion tris(1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate); yttrium(3+) ion tris((2Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate)
• IUPAC Traditional name: yttrium(3+) tris(1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate); yttrium(3+) ion tris((2Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate)
• Synonyms: Yttrium(III) hexafluoroacetylacetonate 98%; Yttrium hexafluoroacetylacetonate; Yttrium(III) hexafluoro-2,4-pentanedionate; 六氟-乙酰丙酮钇(III)

Database IDs

• CAS Number: 18911-76-7
• MDL Number: MFCD00064764
• PubChem SID: 162086178
• PubChem CID: 5708907

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: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Crystalline
• Melting Point: 166-170°C; 166-170°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A