1-(2-nitratoethyl)-5-aminotetrazolium nitrate | 1308657-71-7

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1-(2-nitratoethyl)-5-aminotetrazolium nitrate
• CAS: 1308657-71-7
• 化学式: C₃H₆N₆O₃*HNO₃
• 分子量: 237.132
• InChiKey: BPNFEBKIGLWDEQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.88
• 重原子数：
  16.0
• 可旋转键数：
  4.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  185.36
• 氢给体数：
  2.0
• 氢受体数：
  10.0

反应信息

• 作为产物：
  描述：

  2-(5-氨基四唑-1-基)乙醇 在 硝酸 作用下， 以8%的产率得到1-(2-nitratoethyl)-5-aminotetrazolium nitrate
  参考文献：
  名称：

  1-Nitratoethyl-5-nitriminotetrazole derivatives – Shaping future high explosives

  摘要：

  1-(2-Nitratoethyl)-5-nitriminotetrazole (2) was formed by the reaction of 1-(2-hydroxyethyl-5-aminotetrazole (1) and 100% HNO3. Compound 1 was obtained by alkylation of 5-amino-1H-tetrazole. Next to the known byproduct 1-(2-hydroxyethyl)-5-nitriminotetrazole (3), a second one, 1-(2-nitratoethyl)-5-aminotetrazolium nitrate (4) was obtained and fully characterized. Nitrogen-rich salts such as the ammonium (5), hydroxylammonium (6), guanidinium (7), aminoguanidinium (8), diaminoguanidinium (9) and triaminoguanidinium (10) 1-(2-nitratoethyl)-5-nitriminotetrazolate were prepared by deprotonation or metathesis reactions. The reaction of 2 and diaminourea yielded 1-(2-nitratoethyl)-5-aminotetrazole (11). Compounds 4-11 were fully characterized by single crystal X-ray diffraction, vibrational spectroscopy (IR and Raman), multinuclear NMR spectroscopy, elemental analysis and DSC measurements. The heats of formation of 5-10 were calculated by the atomization method based on CBS-4M enthalpies. Regarding the possible application of these compounds as energetic materials or high explosives, several detonation parameters such as the detonation pressure, velocity, energy and temperature were computed using the EXPLO5 code and the X-ray densities as well as the computed heats of formation. In addition the sensitivities towards impact, friction and electrical discharge were tested using the BAM drophammer, a friction tester as well as a small scale electrical discharge device. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2011.05.042