O-phenyl (triphenylphosphoniomethyl)phosphonate phenol solvate | 1041859-28-2

• 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: O-phenyl (triphenylphosphoniomethyl)phosphonate phenol solvate
• 英文别名: O-phenyl triphenylphosphoniummethylenephosphonate phenol solvate；phenol;phenoxy(triphenylphosphaniumylmethyl)phosphinate
• CAS: 1041859-28-2
• 化学式: C₆H₆O*C₂₅H₂₂O₃P₂
• 分子量: 526.508
• InChiKey: MHOPYMNYOWHEPO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.96
• 重原子数：
  37
• 可旋转键数：
  7
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.03
• 拓扑面积：
  69.6
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  diphenyl [(triphenylphosphoranylidene)methyl]phosphonate 以 水 、 乙腈 为溶剂， 反应 48.0h， 以58%的产率得到O-phenyl (triphenylphosphoniomethyl)phosphonate phenol solvate
  参考文献：
  名称：

  O-Phenyl (triphenylphosphoniomethyl)phosphonate phenol solvate: supramolecular structure generated by O—H...O, C—H...O and C—H...π(arene) hydrogen bonds

  摘要：

  The title compound, C25H22O3P2 center dot C6H6O, has a zwitterionic betaine- like structure and crystallizes as a phenol solvate. The two molecular components are held together by an almost linear intermolecular O - H center dot center dot center dot O hydrogen bond. The structure also contains three weak C - H center dot center dot center dot O and two C-H center dot center dot center dot pi(arene) interactions.

  DOI：

  10.1107/s0108270107032453