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

• ChemBase编号: 171749
• 分子式: C24H45FeO6
• 平均质量: 485.4555
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: iron(3+) ion tris(2-ethylhexanoate)
• IUPAC传统名: iron(3+) ion tris(2-ethylhexanoate)
• 别名: 2-乙基己酸铁(III); 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%)

登记号

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

理论计算性质

• Acid pKa: 5.144522
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2845745
• LogD (pH = 7.4): 0.563084
• Log P: 2.7984512
• 摩尔折射率: 51.0862 cm^3
• 极化性: 15.86637 Å^3
• 极化表面积: 40.13 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Liquid
• 密度: 0.91

安全信息

• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 联合国危险货物编号: UN1268
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): III
• 危险公开号: 45-46-10-65
• 安全公开号: 53-20-23-36/39-45-60
• TSCA收录: 是
• GHS危险品标识: GHS02; GHS08
• GHS危险声明: H340-H350-H304-H226
• GHS警示性声明: P210-P241-P301+P310-P303+P361+P353-P405-P501A

产品相关信息

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

详细说明

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.

参考文献

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