2-phenylamino-2-seleno-1,3,2-benzodioxaphospholane | 1381962-63-5

• 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: 2-phenylamino-2-seleno-1,3,2-benzodioxaphospholane
• 英文别名: 2-anilino-2-seleno-1,3,2-benzodioxaphospholane；N-phenyl-2-selenido-1,3,2-benzodioxaphosphol-2-ium-2-amine
• CAS: 1381962-63-5
• 化学式: C₁₂H₁₀NO₂PSe
• 分子量: 310.151
• InChiKey: WJHSBDISKDYGCM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.42
• 重原子数：
  17
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  38.3
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  2-phenylamino-2-seleno-1,3,2-benzodioxaphospholane 在 sodium hydride 作用下， 以 氘代甲苯 、 N,N-二甲基甲酰胺 为溶剂， 生成
  参考文献：
  名称：

  Theoretical and structural studies on mechanism of the Stec reaction

  摘要：

  The mechanism of the Stec reaction between phosphoroselenanilidate or phosphonoanilidate and CS2, activated by strong bases, has been studied computationally, using DFT methods, and experimentally, by low temperature P-31 NMR spectroscopy. From molecular calculations, the reaction pathway of the reaction has been revealed with several transition states and intermediates, including a low energy spirocyclic pentacoordinate transition state and acyclic tetracoordinate intermediates, which eventually were correlated with short living molecules detected by NMR spectroscopy. (c) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2012.04.081
• 作为产物：
  描述：

  Brenzcatechylphosphorigsaureester-anilid 在 selenium 作用下， 以 甲苯 为溶剂， 生成 2-phenylamino-2-seleno-1,3,2-benzodioxaphospholane
  参考文献：
  名称：

  Theoretical and structural studies on mechanism of the Stec reaction

  摘要：

  The mechanism of the Stec reaction between phosphoroselenanilidate or phosphonoanilidate and CS2, activated by strong bases, has been studied computationally, using DFT methods, and experimentally, by low temperature P-31 NMR spectroscopy. From molecular calculations, the reaction pathway of the reaction has been revealed with several transition states and intermediates, including a low energy spirocyclic pentacoordinate transition state and acyclic tetracoordinate intermediates, which eventually were correlated with short living molecules detected by NMR spectroscopy. (c) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2012.04.081