1,1-dichloro-N-isopropyl-N-(7-(isopropylimino)cyclohepta-1,3,5-trien-1-yl)phosphanamine | 1156006-80-2

• 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: 1,1-dichloro-N-isopropyl-N-(7-(isopropylimino)cyclohepta-1,3,5-trien-1-yl)phosphanamine
• CAS: 1156006-80-2
• 化学式: C₁₃H₁₉Cl₂N₂P
• 分子量: 305.187
• InChiKey: WLDZMKOGWXOHKI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.92
• 重原子数：
  18.0
• 可旋转键数：
  4.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  15.6
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为产物：
  描述：

  1-isopropylamino-7-isopropylimino-1,3,5-cycloheptatriene 在 正丁基锂 、 三氯化磷 作用下， 以 乙醚 、 正己烷 为溶剂， 反应 3.5h， 生成 1,1-dichloro-N-isopropyl-N-(7-(isopropylimino)cyclohepta-1,3,5-trien-1-yl)phosphanamine 、 2-chloro-1,3-diisopropyl-2,3-dihydrocyclohepta[d][1,3,2]diazaphosphol-1-ium chloride
  参考文献：
  名称：

  N,N′ and N,O chelated phosphenium cations containing aminotroponiminate or aminotroponate units

  摘要：

  New phosphenium cations stabilized by bidentate monoanionic N-isopropyl-2-(isopropylamino)troponiminate or 2-(isopropylamino)troponate units have been synthesized. These complexes were characterized by P-31, H-1 and C-13 NMR spectroscopies, and the molecular structures were determined by X-ray crystallography. These data indicate the formation of N,N'- and N,O-chelate derivatives having three-coordinate phosphorous atoms included in planar heterobicycles. Moreover, computational studies support the presence of high delocalization of the positive charge into the pi-conjugated carbon backbone and of the high-lying phosphorus lone-pair orbital. (c) 2009 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jorganchem.2009.01.022