| 214604-96-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• CAS: 214604-96-3
• 化学式: C₁₄H₁₉P
• 分子量: 218.279
• InChiKey: DEJFSGGUWWHMEF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.68
• 重原子数：
  15.0
• 可旋转键数：
  1.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  0.0

反应信息

• 作为反应物：
  描述：

  在 溴 作用下， 以 正己烷 、 二氯甲烷 为溶剂， 反应 2.0h， 生成
  参考文献：
  名称：

  Study of the planarization of the tricordinate phosphorus in phospholes; photoelectron spectra and structure of partially planarized phospholes

  摘要：

  The gradual flattening of the tricoordinate phosphorus in phosphole by the increasing steric bulk of the substituent group is shown on the HF/6-31G* optimized geometries of alkylarylphospholes. By the decreasing pyramidality, aromaticity indices show increase, as a result of the increased conjugation. The aromaticity of 1-(2,4,6-tri-tertiarybutyl)-phosphole is similar to that of furan according to the geometrical indices. In the photoelectron spectra of the alkylaryl substituted phospholes the phosphorus lone pair ionization energy also decreases along the decreasing pyramidality. 1-(2,4,6-tri-Tertiarybutyl-phenyl)-3-methylphosphole has the lowest ionization energy value ever reported for a phosphole. (C) 1998 Elsevier Science S.A. All rights reserved.

  DOI：

  10.1016/s0022-328x(98)00685-8
• 作为产物：
  描述：

  2-溴-1,3,5-三甲基苯 、 1-chloro-3-methyl-2,5-dihydro-1H-phosphole 在 magnesium 作用下， 生成
  参考文献：
  名称：

  Study of the planarization of the tricordinate phosphorus in phospholes; photoelectron spectra and structure of partially planarized phospholes

  摘要：

  The gradual flattening of the tricoordinate phosphorus in phosphole by the increasing steric bulk of the substituent group is shown on the HF/6-31G* optimized geometries of alkylarylphospholes. By the decreasing pyramidality, aromaticity indices show increase, as a result of the increased conjugation. The aromaticity of 1-(2,4,6-tri-tertiarybutyl)-phosphole is similar to that of furan according to the geometrical indices. In the photoelectron spectra of the alkylaryl substituted phospholes the phosphorus lone pair ionization energy also decreases along the decreasing pyramidality. 1-(2,4,6-tri-Tertiarybutyl-phenyl)-3-methylphosphole has the lowest ionization energy value ever reported for a phosphole. (C) 1998 Elsevier Science S.A. All rights reserved.

  DOI：

  10.1016/s0022-328x(98)00685-8