aluminium(3+) ion tris(1,1,1-trifluoro-4-oxopent-2-en-2-olate)

• ChemBase ID: 93197
• Molecular Formular: C15H15AlF9O6
• Molecular Mass: 489.2431668
• Monoisotopic Mass: 489.05403081
• SMILES: [O-]/C(=C\C(=O)C)/C(F)(F)F.[O-]/C(=C\C(=O)C)/C(F)(F)F.[O-]/C(=C\C(=O)C)/C(F)(F)F.[AlH3+3]
• Canonical SMILES: [O-]/C(=C\C(=O)C)/C(F)(F)F.[O-]/C(=C\C(=O)C)/C(F)(F)F.[O-]/C(=C\C(=O)C)/C(F)(F)F.[AlH3+3]
• InChI: InChI=1S/3C5H5F3O2.Al/c3*1-3(9)2-4(10)5(6,7)8;/h3*2,10H,1H3;/q;;;+3/p-3
• InChIKey: RKLAZFJAXQBQNM-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: aluminium(3+) ion tris(1,1,1-trifluoro-4-oxopent-2-en-2-olate)
• IUPAC Traditional name: aluminium(3+) tris(1,1,1-trifluoro-4-oxopent-2-en-2-olate)
• Synonyms: Aluminium trifluoroacetylacetonate 98%; TRIFLUOROACETYL ACETONATE, ALUMINUM

Database IDs

• CAS Number: 14354-59-7
• MDL Number: MFCD00042062
• PubChem SID: 162079882
• PubChem CID: 5702793

CALCULATED PROPERTIES

• Acid pKa: 3.7207158
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.8360045
• LogD (pH = 7.4): -2.3542204
• Log P: 0.942788
• Molar Refractivity: 39.891098 cm^3
• Polarizability: 9.87203 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121°C

Safety Information

• Storage Warning: Irritant

DETAILS

MP Biomedicals - 05223279

MP Biomedicals Rare Chemical collection