[(3-iodophenyl)CaI(tetrahydrofuran)₄] | 1415220-01-7

• 分子结构分类: 有机化合物
• 英文名称: [(3-iodophenyl)CaI(tetrahydrofuran)₄]
• 英文别名: [(3-IC₆H₄)CaI(thf)₄]
• CAS: 1415220-01-7
• 化学式: C₂₂H₃₆CaI₂O₄
• 分子量: 658.412
• InChiKey: FYYUIAKPNLVERJ-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
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• 重原子数：
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• 可旋转键数：
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• 环数：
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• sp3杂化的碳原子比例：
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• 拓扑面积：
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• 氢给体数：
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• 氢受体数：
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反应信息

• 作为产物：
  描述：

  四氢呋喃 、 1,3-二碘苯 在 calcium 作用下， 反应 5.0h， 以27.9%的产率得到[(3-iodophenyl)CaI(tetrahydrofuran)₄]
  参考文献：
  名称：

  Synthesis and Molecular Structures of Meta-Substituted Arylcalcium Iodides

  摘要：

  The reduction of meta-methyl-substituted iodobenzene with activated calcium in tetrahydrofuran (THF) yields [(3-MeC6H4)CaI(thf)(4)] (1) and [(3,5-Me2C6H3)CaI(thf)(4)] (2). The reaction of 3-halo-1-iodobenzene with calcium powder leads to the formation of the corresponding post-Grignard reagents [(3-XC6H4)CaI(thf)(4)] [X = F (3), Cl (4), Br (5), and I (6)] The synthesis of the thf adducts of 3-methoxyphenylcalcium iodide (7) and beta-naphthylcalcium iodide (8) follows the same strategy. All post-Grignard reagents show a characteristic low-field shift for the calcium-bound carbon atoms in C-13 NMR spectra. The molecular structures of 1, 2, 4, and 8 show distorted octahedral environments for the calcium centers with the aryl and halide anions in a trans arrangement.

  DOI：

  10.1021/om301087e