[cyano-(2,4,6-tritert-butylphenyl)phosphanyl]formonitrile | 326856-10-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: [cyano-(2,4,6-tritert-butylphenyl)phosphanyl]formonitrile
• CAS: 326856-10-4
• 化学式: C₂₀H₂₉N₂P
• 分子量: 328.437
• InChiKey: ADPLSUULKDKYNJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.6
• 重原子数：
  23
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  47.6
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  Schwartz's reagent 、 [cyano-(2,4,6-tritert-butylphenyl)phosphanyl]formonitrile 以 not given 为溶剂， 生成 、
  参考文献：
  名称：

  Cyanophosphine Derivatives:  Nitrile or Cyanide Functionality?

  摘要：

  Treatment of dicyanophosphines R-P(CN)(2) with 1 equiv of Schwartz's reagent, [Cp2Zr(H)Cl](n), led: (i) via a substitution reaction to the formation of the stable hydrocyanophosphines R-P(H)CN (R = Me, Bu-t, Mes*) or (ii) through a hydrozirconation reaction to the synthesis of the aldiminocyanophosphine R-P(CH=NZrCp2Cl)CN (R = (NPr2)-Pr-i). Further addition of 1 equiv of [Cp2Zr(H)Cl](n) to R-P(H)CN (R = Me, Bu-t, Mes*) gave the primary phosphine R-PH2 (R = Me) or the aldimino secondary phosphine R-P(H)(CH=NZrCp2Cl) (R = Bu-t, Mes*) after the hydrozirconation reaction. Interestingly, the dialdiminophosphorus compound R-P(CH=NZrCp2Cl)(2) (R = (NPr2)-Pr-i) was obtained after addition of [Cp2Zr(H)Cl](n) to R-P(CH=NZrCp2Cl)CN (R = (NPr2)-Pr-i). The difference in reactivity observed for the dicyanophosphines R-P(CN)(2) with the metal hydride [Cp2Zr(H)Cl](n) have been studied with the help of experimental analysis (UV-photoelectron spectroscopy, NMR, IR, X-ray) and computational methods.

  DOI：

  10.1021/om000704h