2,2,4,4,6,6-hexadeuterio-1,3,5-trinitroso-[1,3,5]triazinane | 35449-19-5

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 2,2,4,4,6,6-hexadeuterio-1,3,5-trinitroso-[1,3,5]triazinane
• 英文别名: 1,3,5-Trinitroso-hexadeuterio-s-triazin；2,2,4,4,6,6-hexadeuterio-1,3,5-trinitroso-1,3,5-triazinane
• CAS: 35449-19-5
• 化学式: C₃H₆N₆O₃
• 分子量: 180.071
• InChiKey: HFWOSHMLDRSIDN-NMFSSPJFSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.18
• 重原子数：
  12.0
• 可旋转键数：
  3.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  98.01
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  2,2,4,4,6,6-hexadeuterio-1,3,5-trinitroso-[1,3,5]triazinane 在 硫酸 、 硝酸 作用下， 以90%的产率得到Trinitro-1,3,5-hexadeutero-s-triazin
  参考文献：
  名称：

  高能材料的热分解。4. 1,3,5-三硝基六氢-s-三嗪（RDX）的冷凝相分解中的氘同位素效应和同位素加扰（H / D，13C / 18O，14N / 15N）

  摘要：

  The inter- vs intramolecular origin of the products formed in the thermal decomposition of 1,3,5-trinitrohexahydro-s-triazine (RDX) has been traced by isotopic crossover experiments using mixtures of differently labeled analogues of RDX. The isotopic analogues of RDX used in the experiments include H-2, C-13, N-15, and O-18. The fraction of isotopic scrambling and the extent of the deuterium kinetic isotope effect (DKIE) are reported for the different thermal decomposition products. Isotopic scrambling is not observed for the N-N bond in N2O and only in small amounts (7%) in the C-H bonds in CH2O, consistent with a mechanism of their formation through methylene nitramine precursors. A product, oxy-s-triazine (OST, C3H3N3O) does not undergo isotopic scrambling in H/D, N-14/N-15, or C-13/O-18 experiments, and its rate of formation exhibits a DKIE of 1.5. These results are consistent with the formation of OST via unimolecular decomposition of RDX. Another product, 1-nitroso-3,5-dinitrohexahydro-s-triazine (ONDNTA, C3H6N6O5) is found to be formed with complete scrambling of the N-NO bond, suggesting an N-N bond cleavage and a radical recombination process in its formation. One of the hydrogen containing products, H2O, exhibits a DKIE of 1.5 +/- 0.1. In contrast, CH2O and ONDNTA have DKIEs of 1.05 +/- 0.1 and 1.05 +/- 0.2, respectively, indicating that hydrogen transfer is not involved in the rate-limiting step of the reaction pathway leading to the formation of these products.

  DOI：

  10.1021/j100201a037
• 作为产物：
  描述：

  1,3,5-三亚硝基-1,3,5-六氢化三嗪 在 potassium methanolate 氘代甲醇-d 作用下， 以97%的产率得到2,2,4,4,6,6-hexadeuterio-1,3,5-trinitroso-[1,3,5]triazinane
  参考文献：
  名称：

  高能材料的热分解。4. 1,3,5-三硝基六氢-s-三嗪（RDX）的冷凝相分解中的氘同位素效应和同位素加扰（H / D，13C / 18O，14N / 15N）

  摘要：

  The inter- vs intramolecular origin of the products formed in the thermal decomposition of 1,3,5-trinitrohexahydro-s-triazine (RDX) has been traced by isotopic crossover experiments using mixtures of differently labeled analogues of RDX. The isotopic analogues of RDX used in the experiments include H-2, C-13, N-15, and O-18. The fraction of isotopic scrambling and the extent of the deuterium kinetic isotope effect (DKIE) are reported for the different thermal decomposition products. Isotopic scrambling is not observed for the N-N bond in N2O and only in small amounts (7%) in the C-H bonds in CH2O, consistent with a mechanism of their formation through methylene nitramine precursors. A product, oxy-s-triazine (OST, C3H3N3O) does not undergo isotopic scrambling in H/D, N-14/N-15, or C-13/O-18 experiments, and its rate of formation exhibits a DKIE of 1.5. These results are consistent with the formation of OST via unimolecular decomposition of RDX. Another product, 1-nitroso-3,5-dinitrohexahydro-s-triazine (ONDNTA, C3H6N6O5) is found to be formed with complete scrambling of the N-NO bond, suggesting an N-N bond cleavage and a radical recombination process in its formation. One of the hydrogen containing products, H2O, exhibits a DKIE of 1.5 +/- 0.1. In contrast, CH2O and ONDNTA have DKIEs of 1.05 +/- 0.1 and 1.05 +/- 0.2, respectively, indicating that hydrogen transfer is not involved in the rate-limiting step of the reaction pathway leading to the formation of these products.

  DOI：

  10.1021/j100201a037

文献信息

• BOYER, J. H.;KUMAR, G., J. LABELLED COMPOUNDS AND RADIOPHARM., 1985, 22, N 1, 1-22
  作者：BOYER, J. H.、KUMAR, G.

  DOI：——

  日期：——