8,8,10,10,12,12-Hexachloro-1,5-dioxa-7,9,11,13-tetraaza-6λ⁵,8λ⁵,10λ⁵,12λ⁵-tetraphospha-spiro[5.7]trideca-6,8,10,12-tetraene | 78753-05-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 氧杂环化合物
• 英文名称: 8,8,10,10,12,12-Hexachloro-1,5-dioxa-7,9,11,13-tetraaza-6λ⁵,8λ⁵,10λ⁵,12λ⁵-tetraphospha-spiro[5.7]trideca-6,8,10,12-tetraene
• 英文别名: 8,8,10,10,12,12-hexachloro-1,5-dioxa-7,9,11,13-tetraza-6λ5,8λ5,10λ5,12λ5-tetraphosphaspiro[5.7]trideca-6(13),7,9,11-tetraene
• CAS: 78753-05-6
• 化学式: C₃H₆Cl₆N₄O₂P₄
• 分子量: 466.719
• InChiKey: XUWHAUUQXANNSK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.7
• 重原子数：
  19
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  67.9
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  8,8,10,10,12,12-Hexachloro-1,5-dioxa-7,9,11,13-tetraaza-6λ⁵,8λ⁵,10λ⁵,12λ⁵-tetraphospha-spiro[5.7]trideca-6,8,10,12-tetraene 、 二苄胺 以 四氢呋喃 为溶剂， 反应 72.0h， 以42%的产率得到2,2-bis(1',3'-propandioxy)-4-dibenzylamino-4,6,6,8,8-pentachlorocyclotetraphosphazene
  参考文献：
  名称：

  Dibenzylamine substituted cyclotetraphosphazenes: Synthesis, characterization and their stereogenic properties

  摘要：

  In this study, octachlorocyclotetraphosphazene, (1) and mono-spiro-1,3-propanedioxycyclotetraphosphazene, (2) were reacted with dibenzylamine to obtain cyclotetraphosphazenes having one and two stereogenic centres and to investigate the stereogenic properties of them. The reactions of compound 1 with bulky reagent, dibenzylamine might progress to until the tetrakis stage of chlorine replacement occurs and further substitutions by dibenzyamine do not occur. The structures of the products (3, 4, 5a, 5b, 6a, 6b, 7a and 7b) were determined by elemental and mass analyses, H-1 and P-31 NMR spectroscopies and for compounds 3, 4 and 5a where suitable single crystals were obtained, the structures were characterised by X-ray crystallography. The stereogenic properties of compound 3 which has one stereogenic centre and compound 5b which has two stereogenic centres were investigated by P-31 NMR spectroscopy on the addition of a chiral solvating agent. It was found that P-31 NMR/CSA method did not lead to the expected separation of the signals of enantiomers (3, 5b), even molar ratio of CSA:compound is up to 100:1 for dibenzylamine derivatives of cyclotetraphosphazene. Hence X-ray crystallography (for 3) and chiral HPLC method (for 5b) were used in order to determine their stereogenic properties.

  DOI：

  10.1016/j.ica.2018.06.014
• 作为产物：
  描述：

  1,3-丙二醇 在 吡啶 、 2,2,4,4,6,6,8,8-八氯-2,2,4,4,6,6,8,8-八氢-1,3,5,7,2,4,6,8-四氮杂四磷杂环辛烯 作用下， 以 四氢呋喃 为溶剂， 生成 8,8,10,10,12,12-Hexachloro-1,5-dioxa-7,9,11,13-tetraaza-6λ⁵,8λ⁵,10λ⁵,12λ⁵-tetraphospha-spiro[5.7]trideca-6,8,10,12-tetraene
  参考文献：
  名称：

  Dibenzylamine substituted cyclotetraphosphazenes: Synthesis, characterization and their stereogenic properties

  摘要：

  In this study, octachlorocyclotetraphosphazene, (1) and mono-spiro-1,3-propanedioxycyclotetraphosphazene, (2) were reacted with dibenzylamine to obtain cyclotetraphosphazenes having one and two stereogenic centres and to investigate the stereogenic properties of them. The reactions of compound 1 with bulky reagent, dibenzylamine might progress to until the tetrakis stage of chlorine replacement occurs and further substitutions by dibenzyamine do not occur. The structures of the products (3, 4, 5a, 5b, 6a, 6b, 7a and 7b) were determined by elemental and mass analyses, H-1 and P-31 NMR spectroscopies and for compounds 3, 4 and 5a where suitable single crystals were obtained, the structures were characterised by X-ray crystallography. The stereogenic properties of compound 3 which has one stereogenic centre and compound 5b which has two stereogenic centres were investigated by P-31 NMR spectroscopy on the addition of a chiral solvating agent. It was found that P-31 NMR/CSA method did not lead to the expected separation of the signals of enantiomers (3, 5b), even molar ratio of CSA:compound is up to 100:1 for dibenzylamine derivatives of cyclotetraphosphazene. Hence X-ray crystallography (for 3) and chiral HPLC method (for 5b) were used in order to determine their stereogenic properties.

  DOI：

  10.1016/j.ica.2018.06.014

文献信息

• ALKUBAISI, ABDULLA H.;SHAW, ROBERT A., PHOSPH., SULFUR AND SILICON AND RELAT. ELEM., 45,(1989) N-2, C. 7-14
  作者：ALKUBAISI, ABDULLA H.、SHAW, ROBERT A.

  DOI：——

  日期：——
• Alkubaisi, Abdulla H.; Shaw, Robert A., Phosphorus, Sulfur and Silicon and the Related Elements, <hi>1989</hi>, vol. 45, p. 7 - 14
  作者：Alkubaisi, Abdulla H.、Shaw, Robert A.

  DOI：——

  日期：——