| 196512-35-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 杂芳族化合物
• CAS: 196512-35-3
• 化学式: C₂₁H₂₄NPZr
• 分子量: 412.626
• InChiKey: LKFLUARWXYGBKJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.49
• 重原子数：
  24
• 可旋转键数：
  0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  1
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  、 乙腈 以 四氢呋喃 为溶剂， 以75%的产率得到
  参考文献：
  名称：

  Synthesis, Structure, and Reactivity of η²-Phosphabenzyne−Zirconocene Dimers

  摘要：

  The extrusion of methane from (2-phosphininyl)(methyl) zirconocenes 3a-c at 80 degrees C in benzene affords the corresponding eta(2)-phosphabenzyne-zirconocene dimers 4a-c, one of which has been characterized by X-ray crystal structure analysis. The parameters of the C-C-Zr three-membered ring are exactly similar to those found in the eta(2)-benzyne-zirconocene complex: C-C, 1.361(2); C-Zr, 2.238 and 2.250(2) Angstrom. The P-Zr distances are normal at 2.6857(5) and 2.6922(5) Angstrom. The reaction of these eta(2)-phosphabenzyne complexes with acetonitrile, Ph3P=S, (diphenylphosphino)- and (trimethylsilyl)alkynes, aldehydes, and (+)-camphor have been investigated. In all cases, an insertion into the C-2-Zr bond is observed. Hydrolysis of the intermediate zirconacycles thus obtained yielded several new 2-functional phosphinines, including a thiol (6), a vinylphosphine (8), two secondary alcohols (14 and 15), and an homochiral phosphinine-substituted alcohol (17). The regiospecificity of the insertion is ascribed to the huge concentration of negative charge at the alpha-position of the phosphinine ring.

  DOI：

  10.1021/ja971679i