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

• ChemBase ID: 97861
• Molecular Formular: C5H4F3FeO2++
• Molecular Mass: 208.9242696
• Monoisotopic Mass: 208.95127653
• SMILES: [Fe+3].[O-]/C(=C\C(=O)C)/C(F)(F)F
• Canonical SMILES: [O-]/C(=C\C(=O)C)/C(F)(F)F.[Fe+3]
• InChI: InChI=1S/C5H5F3O2.Fe/c1-3(9)2-4(10)5(6,7)8;/h2,10H,1H3;/q;+3/p-1
• InChIKey: UDAOXISMUTYSIP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: iron(3+) ion 1,1,1-trifluoro-4-oxopent-2-en-2-olate
• IUPAC Traditional name: ferric iron 1,1,1-trifluoro-4-oxopent-2-en-2-olate
• Synonyms: Iron (III) trifluoroacetylacetonate 99%

Database IDs

• CAS Number: 14526-22-8
• MDL Number: MFCD00017760
• PubChem SID: 162084388
• PubChem CID: 71299627

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: 39.8911 cm^3
• Polarizability: 9.87203 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-112°C

Safety Information

• Storage Warning: Irritant