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

• ChemBase ID: 94711
• Molecular Formular: C15H3BiF18O6
• Molecular Mass: 830.1323776
• Monoisotopic Mass: 829.94461878
• SMILES: O=C(/C=C(/C(F)(F)F)\[O-])C(F)(F)F.O=C(C(F)(F)F)/C=C(/C(F)(F)F)\[O-].[O-]/C(=C\C(=O)C(F)(F)F)/C(F)(F)F.[Bi+3]
• 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.[Bi+3]
• InChI: InChI=1S/3C5H2F6O2.Bi/c3*6-4(7,8)2(12)1-3(13)5(9,10)11;/h3*1,12H;/q;;;+3/p-3
• InChIKey: WZGOGRCUXHKWMD-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: bismuth(3+) ion tris(1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate); bismuth(3+) ion tris((2Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate)
• IUPAC Traditional name: bismuth(3+) ion tris(1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate); bismuth(3+) ion tris((2Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate)
• Synonyms: Bismuth(III) hexafluoroacetylacetonate 97%; Bismuth hexafluoro-2,4-pentanedionate; 六氟乙酰丙酮铋

Database IDs

• CAS Number: 142617-56-9
• MDL Number: MFCD00270924
• PubChem SID: 162081365
• PubChem CID: 71299609

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: Powder
• Melting Point: 95-97°C; ca 188°C
• Boiling Point: 110°C/0.05mm; 110°C/0.05mm subl.

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

Product Information

• Purity: 97+%