2,4,4,6,6-pentafluoro-2λ⁵,4λ⁵,6λ⁵-cyclotriphosphazen-2-ylamine | 21475-58-1

• 分子结构分类: 无机化合物 - 均质非金属化合物 - 其他非金属卤化物
• 英文名称: 2,4,4,6,6-pentafluoro-2λ⁵,4λ⁵,6λ⁵-cyclotriphosphazen-2-ylamine
• 英文别名: 2,4,4,6,6-Pentafluoro-1,3,5-triaza-2lambda5,4lambda5,6lambda5-triphosphacyclohexa-1,3,5-trien-2-amine；2,4,4,6,6-pentafluoro-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-amine
• CAS: 21475-58-1
• 化学式: F₅H₂N₄P₃
• 分子量: 245.956
• InChiKey: VCSRKQIMWYQVEG-UHFFFAOYSA-N

物化性质

• 密度：
  2.06 g/cm3

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  12
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  63.1
• 氢给体数：
  1
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  2,4,4,6,6-pentafluoro-2λ⁵,4λ⁵,6λ⁵-cyclotriphosphazen-2-ylamine 、 三氯化硼 以 二氯甲烷 为溶剂， 以25%的产率得到N,N',N''-tris(2,4,4,6,6-pentafluoro-1,3,5,2l5,4l5,6l5-triazatriphosphinin-2-yl)boranetriamine
  参考文献：
  名称：

  Roesky, H. W., Chemische Berichte, 1972, vol. 105, p. 1726 - 1729

  摘要：

  DOI：
• 作为产物：
  描述：

  六氟环三磷腈 、 氨 以 乙醚 为溶剂， 以95%的产率得到2,4,4,6,6-pentafluoro-2λ⁵,4λ⁵,6λ⁵-cyclotriphosphazen-2-ylamine
  参考文献：
  名称：

  New results in the ammonolysis of hexafluoro-cyclo-triphosphazene: Crystal structure of P3N3F5–NH–P3N3F4NH2

  摘要：

  The reaction of hexafluoro-cyclo-triphosphazene P3N3F6 with ammonia in acetonitrile has been studied. New compounds, (2-imino-2,4,4,6,6-pentafluoro-2 lambda(5),4 lambda(5),6 lambda(5)-cyclo-triphosphaza-1,3,5-trienyl) -2-amino-4,4,6,6-tetrafluoro-2 lambda(5),4 lambda(5),6 lambda(5)-cyclo-triphosphaza-1,3,5-triene, P3N3F5-NH-P3N3F4NH2 (2) and cis and trans isomers of non-gem-2,4-diamino-2,4,6,6-tetrafluoro-2 lambda(5),4 lambda(5),6 lambda(5)-cyclo-triphosphaza-1,3,5-triene, P3N3F4(NH2)(2) (4, 5), were detected by GC/MS, and P-31 NMR spectroscopy in reaction mixtures. X-ray diffraction analysis of P3N3F5-NH-P3N3F4NH2 (2) revealed two conformational polymorphs, 2A and 2B, the latter being built up of two different conformers that were further denoted as 2B(a) (the same as the single conformer in 2A) and 2B(b). The compound 2 was characterized by spectroscopic methods and its 2D potential energy surface (PES) was described by density functional theory computations depending on two dihedral angles. The calculated PES spans over 30 kJ/mol in energy including 8 local minima and all first and second order saddle points. The occurrence of the two experimentally observed conformers 2B(a) and 2B(b) seems to be governed by crystal packing effects. (C) 2009 Published by Elsevier Ltd.

  DOI：

  10.1016/j.poly.2009.06.083
• 作为试剂：
  描述：

  三甲基硅烷基二乙胺 在 2,4,4,6,6-pentafluoro-2λ⁵,4λ⁵,6λ⁵-cyclotriphosphazen-2-ylamine 作用下， 以 乙醚 为溶剂， 生成 (2,4,4,6,6-Pentafluoro-2λ5,4λ5,6λ5-[1,3,5,2,4,6]triazatriphosphinin-2-yl)-trimethylsilanyl-amine
  参考文献：
  名称：

  Niecke,E. et al., Chemische Berichte, 1971, vol. 104, p. 3729 - 3739

  摘要：

  DOI：

文献信息

• Gmelin Handbuch der Anorganischen Chemie, Gmelin Handbook: B: B-Verb.4, 2.2, page 5 - 25
  作者：

  DOI：——

  日期：——
• Roesky, H. W., Chemische Berichte, 1972, vol. 105, p. 1726 - 1729
  作者：Roesky, H. W.

  DOI：——

  日期：——
• New results in the ammonolysis of hexafluoro-cyclo-triphosphazene: Crystal structure of P3N3F5–NH–P3N3F4NH2
  作者：V. Richterová、M. Alberti、J. Příhoda、P. Kubáček、J. Taraba、Z. Žák

  DOI：10.1016/j.poly.2009.06.083

  日期：2009.9

  The reaction of hexafluoro-cyclo-triphosphazene P3N3F6 with ammonia in acetonitrile has been studied. New compounds, (2-imino-2,4,4,6,6-pentafluoro-2 lambda(5),4 lambda(5),6 lambda(5)-cyclo-triphosphaza-1,3,5-trienyl) -2-amino-4,4,6,6-tetrafluoro-2 lambda(5),4 lambda(5),6 lambda(5)-cyclo-triphosphaza-1,3,5-triene, P3N3F5-NH-P3N3F4NH2 (2) and cis and trans isomers of non-gem-2,4-diamino-2,4,6,6-tetrafluoro-2 lambda(5),4 lambda(5),6 lambda(5)-cyclo-triphosphaza-1,3,5-triene, P3N3F4(NH2)(2) (4, 5), were detected by GC/MS, and P-31 NMR spectroscopy in reaction mixtures. X-ray diffraction analysis of P3N3F5-NH-P3N3F4NH2 (2) revealed two conformational polymorphs, 2A and 2B, the latter being built up of two different conformers that were further denoted as 2B(a) (the same as the single conformer in 2A) and 2B(b). The compound 2 was characterized by spectroscopic methods and its 2D potential energy surface (PES) was described by density functional theory computations depending on two dihedral angles. The calculated PES spans over 30 kJ/mol in energy including 8 local minima and all first and second order saddle points. The occurrence of the two experimentally observed conformers 2B(a) and 2B(b) seems to be governed by crystal packing effects. (C) 2009 Published by Elsevier Ltd.