iron(3+) ion tris(2-ethylhexanoate)

• ChemBase ID: 171749
• Molecular Formular: C24H45FeO6
• Molecular Mass: 485.4555
• Monoisotopic Mass: 485.25655166
• SMILES: C(CCC(C(=O)[O-])CC)C.[Fe+3].C(CCC(C(=O)[O-])CC)C.C(CCC(C(=O)[O-])CC)C
• Canonical SMILES: CCCCC(C(=O)[O-])CC.CCCCC(C(=O)[O-])CC.CCCCC(C(=O)[O-])CC.[Fe+3]
• InChI: InChI=1S/3C8H16O2.Fe/c3*1-3-5-6-7(4-2)8(9)10;/h3*7H,3-6H2,1-2H3,(H,9,10);/q;;;+3/p-3
• InChIKey: ULUYRVWYCIOFRV-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: iron(3+) ion tris(2-ethylhexanoate)
• IUPAC Traditional name: iron(3+) ion tris(2-ethylhexanoate)
• Synonyms: Iron(III) 2-ethylhexanoate; 2-ethyl-Hexanoic Acid Iron(3+) Salt; Ferric 2-Ethylhexanoate; Iron Ethylhexanoate; Iron Tris(2-ethylhexanoate); Iron(III) 2-Ethylhexanoate (Nominally 50% in mineral spirits, Fe 6%); 2-乙基己酸铁(III)

Database IDs

• CAS Number: 7321-53-1
• EC Number: 230-794-6
• MDL Number: MFCD00014006
• PubChem SID: 164227659
• PubChem CID: 110963

CALCULATED PROPERTIES

• Acid pKa: 5.144522
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2845745
• LogD (pH = 7.4): 0.563084
• Log P: 2.7984512
• Molar Refractivity: 51.0862 cm^3
• Polarizability: 15.86637 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid
• Density: 0.91

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: UN1268
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 45-46-10-65
• Safety Statements: 53-20-23-36/39-45-60
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS08
• GHS Hazard statements: H340-H350-H304-H226
• GHS Precautionary statements: P210-P241-P301+P310-P303+P361+P353-P405-P501A

Product Information

• Purity: nominally 50% in mineral spirits, Fe 6%

DETAILS

Toronto Research Chemicals - I775200

A catalyst used in wide range of polymerization reaction. It has been used as a mild Lewis acid catalyst for the stereoselective Diels-Alder reaction as wel as in a Ziegler-Natta type catalyst system for the polymerization of 1,3-butadiene.

REFERENCES

• Gong, D. et al.: Polymer, 50, 2826 (2009)
• Gorman, D. B. et al.: Chem. Comm., 1, 25 (2009)