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

• ChemBase编号: 107277
• 分子式: C15H21FeO6
• 平均质量: 353.16864
• 单一同位素质量: 353.06875089
• SMILES: [Fe+3].CC(=O)/C=C(/C)\[O-].CC(=O)/C=C(/C)\[O-].CC(=O)/C=C(/C)\[O-]
• 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

名称和登记号

名称

• IUPAC标准名: iron(3+) ion tris(4-oxopent-2-en-2-olate); iron(3+) ion tris((2Z)-4-oxopent-2-en-2-olate)
• IUPAC传统名: ferric iron tris(4-oxopent-2-en-2-olate); iron(3+) ion tris((2Z)-4-oxopent-2-en-2-olate)
• 别名: 乙酰丙酮铁(III); FERRIC ACETYLACETONATE; Iron(III) acetylacetonate; Tris(acetylacetonato)iron(III); Iron(III) 2,4-pentanedionate

登记号

• CAS号: 14024-18-1
• EC号: 237-853-5
• MDL号: MFCD00000020
• Beilstein号: 4157960
• PubChem SID: 162093428
• PubChem CID: 5483663

理论计算性质

• Acid pKa: 9.890059
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.34448203
• LogD (pH = 7.4): 0.34309724
• Log P: 0.3444997
• 摩尔折射率: 39.1896 cm^3
• 极化性: 10.113493 Å^3
• 极化表面积: 40.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder
• 熔点: ca 183°C dec.

安全信息

• RTECS编号: NO8960000
• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); X; 刺激性(Irritant) (Xi)
• 危险公开号: 22-36; R:36/37/38-58
• 安全公开号: 26-36-60; S:20-25-26-29-37/39-61
• TSCA收录: 是
• GHS危险品标识: GHS06
• GHS危险声明: H301-H319
• GHS警示性声明: P280-P301+P310-P305+P351+P338-P321-P405-P501A

详细说明

MP Biomedicals - 05203179

MP Biomedicals Rare Chemical collection

参考文献

• In combination with Na metal at room temperature in benzene, cyano groups are cleaved from alkyl nitriles to give the corresponding hydrocarbons: J. Am. Chem. Soc., 93, 7113 (1971).
• Catalyst for the coupling of Grignard reagents with aryl halides: J. Am. Chem. Soc., 124, 13856 (2002); Org. Lett., 6, 1227 (2004), with vinyl sulfones to give alkenes: Tetrahedron Lett., 23, 2469 (1982); Tetrahedron, 44, 111 (1988), and with acyl halides to give ketones in good yield: Tetrahedron Lett., 25, 4805 (1984).Alkenyl halides couple with aryl Grignards to give 1-aryl alkenes: Synlett, 1901 (2001). For leading references and improved reaction conditions for the coupling of alkyl and aryl Grignards with a varirtety of enol triflates and acid chlorides, and also for selective monoalkylation of dichlroarenes and heteroarenes, see: J. Org. Chem., 69, 3743 (2004).
• Catalyzes the nitration of non-activated arenes, e.g. halogenobenzenes, and moderately activated arenes, e.g. alkylbenzenes and naphthalenes under non-acidic, non-aqueous conditions with NO₂ in the presence of O₂; no nitration occurs in the absence of the Fe(III) catalyst: J. Chem. Soc., Perkin 1, 2385 (1996).