o-[(diethylphosphinoyl)methyl]anisole | 352641-26-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: o-[(diethylphosphinoyl)methyl]anisole
• 英文别名: 1-(Diethylphosphorylmethyl)-2-methoxybenzene
• CAS: 352641-26-0
• 化学式: C₁₂H₁₉O₂P
• 分子量: 226.255
• InChiKey: RESATMNJZHITLB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  15
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  diethyl(2-hydroxybenzyl)phosphine oxide 、 碘甲烷 在 potassium carbonate 作用下， 以 乙腈 为溶剂， 反应 6.0h， 以80%的产率得到o-[(diethylphosphinoyl)methyl]anisole
  参考文献：
  名称：

  Dipole moments and structure of ortho-diphenyl(diethyl)phosphinoyl-substituted benzyl alcohols, phenols, and their derivatives

  摘要：

  The method of dipole moments and DFT B3LYP/6-31G* quantum-chemical calculations were used to study the structures of ortho-substituted aryl-and arylmethyldiphenyl(diethyl)phosphine oxides. It was established that methyl ethers of phosphorus-containing benzyl alcohols and phenols exist as equilibrium mixtures of several conformers with prevalence of forms with the weakest steric interactions. Preferred conformers of o-[(diethylphosphinoyl)methyl]benzyl alcohol and o-[(diphenylphosphinoyl)methyl]phenol contain an intramolecular hydrogen bond between the hydroxyl hydrogen atom and phosphinoyl oxygen atom.

  DOI：

  10.1134/s1070363208090041