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

• ChemBase ID: 303322
• Molecular Formular: C15H12F9FeO6
• Molecular Mass: 515.0828088
• Monoisotopic Mass: 514.98395458
• SMILES: CC(=O)/C=C(\[O-])/C(F)(F)F.CC(=O)/C=C(\[O-])/C(F)(F)F.CC(=O)/C=C(\[O-])/C(F)(F)F.[Fe+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.[Fe+3]
• InChI: InChI=1S/3C5H5F3O2.Fe/c3*1-3(9)2-4(10)5(6,7)8;/h3*2,10H,1H3;/q;;;+3/p-3/b3*4-2-
• InChIKey: DYSQBHKDTAZKQW-DJFUMVPSSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: iron(3+) ion tris((2Z)-1,1,1-trifluoro-4-oxopent-2-en-2-olate)
• IUPAC Traditional name: iron(3+) ion tris((2Z)-1,1,1-trifluoro-4-oxopent-2-en-2-olate)
• Synonyms: Iron(III) trifluoroacetylacetonate; Iron(III) 1,1,1-trifluoro 2,4-pentanedionate; 1,1,1-三氟-2,4-戊二酮铁(III)

Database IDs

• CAS Number: 14526-22-8
• MDL Number: MFCD00017760

CALCULATED PROPERTIES

• Acid pKa: 4.7207155
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.09748985
• LogD (pH = 7.4): -1.6800448
• Log P: 0.942788
• Molar Refractivity: 39.8911 cm^3
• Polarizability: 9.87203 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Crystalline
• Melting Point: 110-112°C

Safety Information

• 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