iron(3+) ion tris(4-oxopent-2-en-2-olate)

• ChemBase ID: 77707
• Molecular Formular: C15H21FeO6
• Molecular Mass: 353.16864
• Monoisotopic Mass: 353.06875089
• SMILES: [O-]/C(=C/C(=O)C)/C.[O-]/C(=C/C(=O)C)/C.[O-]/C(=C/C(=O)C)/C.[Fe+3]
• Canonical SMILES: [O-]/C(=C/C(=O)C)/C.[O-]/C(=C/C(=O)C)/C.[O-]/C(=C/C(=O)C)/C.[Fe+3]
• InChI: InChI=1S/3C5H8O2.Fe/c3*1-4(6)3-5(2)7;/h3*3,6H,1-2H3;/q;;;+3/p-3
• InChIKey: AQBLLJNPHDIAPN-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: iron(3+) ion tris(4-oxopent-2-en-2-olate)
• IUPAC Traditional name: ferric iron tris(4-oxopent-2-en-2-olate)
• Synonyms: Iron(III) acetylacetonate

Database IDs

• CAS Number: 14024-18-1
• MDL Number: MFCD00000020
• PubChem SID: 162042578
• PubChem CID: 53384555

CALCULATED PROPERTIES

• Acid pKa: 8.890059
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.34432292
• LogD (pH = 7.4): 0.33067483
• Log P: 0.3444997
• Molar Refractivity: 39.1896 cm^3
• Polarizability: 10.113493 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180-182°C
• Density: 5.24

Safety Information

• Storage Warning: Harmful/Irritant