O-(4-chloro-phenyl) bis(morpholin-4-yl)phosphinate | 38319-25-4

• 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-(4-chloro-phenyl) bis(morpholin-4-yl)phosphinate
• 英文别名: di-morpholin-4-yl-phosphinic acid 4-chloro-phenyl ester
• CAS: 38319-25-4
• 化学式: C₁₄H₂₀ClN₂O₄P
• 分子量: 346.751
• InChiKey: FUKNYYPSEHMEBJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.49
• 重原子数：
  22.0
• 可旋转键数：
  4.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  51.24
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为产物：
  描述：

  吗啉 、 4-氯苯基二氯磷酸酯 以 氯仿 为溶剂， 反应 4.0h， 生成 O-(4-chloro-phenyl) bis(morpholin-4-yl)phosphinate
  参考文献：
  名称：

  Synthesis, spectroscopic characterization, crystal structure and hirshfeld surface analysis of (4-Cl-C6H4O)(OC4H8N)2PO amodiphosphoester

  摘要：

  A new amidophosphoester, (4-Cl-C6H4O)(OC4H8N)(2)PO, was synthesized and characterized by spectroscopic methods (IR, P-31-, C-13-, H-1-NMR) and single-crystal X-ray diffraction. The crystal belongs to the space group P2(1)/c, and the asymmetric unit of structure is composed of one complete molecule. The P atom has a distorted tetrahedral (O)(N)(2)P(O) environment with one of the O=P-N angles as the maximum angle at the P atom and one of the O-P-N angles as the minimum angle. The oxygen atom of the P-O-C6H4-4-Cl part may be ascribed with the hybridization including a few more "s" character with respect to "sp(2)", reflected in the P-O-C angle (127 degrees). In the crystal, the molecules are aggregated through CH. O hydrogen bonds forming a two-dimensional array along the bc plane.

  DOI：

  10.33224/rrch/2019.64.3.01