ZrF(benzylamino-N,N-bis methylphosphonic acid-3H) | 823822-50-0

• 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: ZrF(benzylamino-N,N-bis methylphosphonic acid-3H)
• 英文别名: zirconium diphosphonate fluoride
• CAS: 823822-50-0
• 化学式: C₉H₁₂NO₆P₂*F*Zr
• 分子量: 402.367
• InChiKey: RXCSGGGPTBTXKA-UHFFFAOYSA-J

计算性质

• 辛醇/水分配系数(LogP)：
  -6.18
• 重原子数：
  20.0
• 可旋转键数：
  6.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  130.82
• 氢给体数：
  1.0
• 氢受体数：
  6.0

反应信息

• 作为产物：
  描述：

  zirconyl chloride octahydrate 、 [(苯基甲基)亚氨基]二(亚甲基)]二膦酸 、 氢氟酸 以 丙醇 、 水 为溶剂， 生成 ZrF(benzylamino-N,N-bis methylphosphonic acid-3H)
  参考文献：
  名称：

  Structural homologies in benzylamino-N,N-bis methylphosphonic acid and its layered zirconium derivative

  摘要：

  A new layered zirconium diphosphonate fluoride, ZrF(O3PCH2)(2)NHCH2C6H5 has been prepared and its structure determined ab initio by X-ray powder data and refined with the Rietveld method (orthorhombic, a = 8.9429(2) Angstrom, b = 9.1746(2) Angstrom, c = 31.5654(7) Angstrom, space group Pbca, V = 2589.9(1) Angstrom(3), Z = 8, R-wp = 0.080). Both phosphonic groups of each diphosphonate building block are bonded to zirconium atoms on the same side of each layer. Benzyl groups from adjacent layers are interdigitated in the interlayer region, with probable pi-pi stacking interactions. The structure of the free benzyl amino-N,N-bis methlphosphonic acid has been determined by single crystal X-ray data (monoclinic, space group P2(1), a = 6.990(3) Angstrom, b = 5.635(2) Angstrom, c = 15.551(6) Angstrom, beta = 92.930(3)degrees, V = 611.7(4) Angstrom(3), Z = 2, R-1 = 0.072, wR(2) = 0.150). As in the zirconium derivative, benzyl groups from adjacent layers are interdigitated and create a regular alternation of polar and non-polar regions. (C) 2004 Elsevier Inc. All rights reserved.

  DOI：

  10.1016/j.jssc.2004.07.038