3,3-dinitroazetidinium picrate | 188666-09-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 英文名称: 3,3-dinitroazetidinium picrate
• 英文别名: 3,3-Dinitroazetidinium picrate；3,3-dinitroazetidin-1-ium;2,4,6-trinitrophenolate
• CAS: 188666-09-3
• 化学式: C₃H₅N₃O₄*C₆H₃N₃O₇
• 分子量: 376.196
• InChiKey: CAIDCHXACVVVGC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.04
• 重原子数：
  26
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  261
• 氢给体数：
  2
• 氢受体数：
  12

反应信息

• 作为产物：
  描述：

  苦味酸 、 3,3-dinitroazetidine 以 甲醇 为溶剂， 生成 3,3-dinitroazetidinium picrate
  参考文献：
  名称：

  Molecular structure, thermal behavior and adiabatic time-to-explosion of 3,3-dinitroazetidinium picrate

  摘要：

  3,3-Dinitroazetidinium picrate (DNAZ PA) was synthesized by adding 3,3-dinitroazetidine (DNAZ) to picric acid (PA) in methanol, the single crystals suitable for X-ray measurement were obtained by recrystallization at room temperature The compound crystallises orthorhombic with space group P2(1)2(1)2(1) and crystal parameters of a = 0.7655(1) nm, b = 0.8962(2) nm, c = 2 0507(4) rum V = 1.4069(5) nm(3), D(c) = 1 776 g cm(-3), Z = 4, F(0 0 0) = 768 and mu = 0 166 mm(-1). The thermal behavior of DNAZ PA was studied under a non-isothermal condition by DSC and TG-DTG methods. The kinetic parameters of the first exothermic thermal decomposition process were obtained from analysis of the DSC and TG curves by Kissinger method, Ozawa method and the integral method The specific heat capacity of DNAZ PA was determined with a continuous C(p) mode of micro-calorimeter and the standard mole specific heat capacity was 436 56J mol(-1) K(-1) at 298 15 K Using the relationship of C(p) with T and the thermal decomposition parameters, the time of the thermal decomposition from initialization to thermal explosion (adiabatic time-to-explosion) was evaluated to be 40.7 s The free radical signals of DNAZ PA and 1,3,3-trinitroazetidine (TNAZ) were detected by electron spin resonance (ESR) technique to estimate its sensitivity. (C) 2010 Elsevier B.V. All rights reserved

  DOI：

  10.1016/j.molstruc.2010.07.036

文献信息

• Molecular structure, thermal behavior and adiabatic time-to-explosion of 3,3-dinitroazetidinium picrate
  作者：Haixia Ma、Biao Yan、Junfeng Li、Yinghui Ren、Yongshi Chen、Fengqi Zhao、Jirong Song、Rongzu Hu

  DOI：10.1016/j.molstruc.2010.07.036

  日期：2010.9

  3,3-Dinitroazetidinium picrate (DNAZ PA) was synthesized by adding 3,3-dinitroazetidine (DNAZ) to picric acid (PA) in methanol, the single crystals suitable for X-ray measurement were obtained by recrystallization at room temperature The compound crystallises orthorhombic with space group P2(1)2(1)2(1) and crystal parameters of a = 0.7655(1) nm, b = 0.8962(2) nm, c = 2 0507(4) rum V = 1.4069(5) nm(3), D(c) = 1 776 g cm(-3), Z = 4, F(0 0 0) = 768 and mu = 0 166 mm(-1). The thermal behavior of DNAZ PA was studied under a non-isothermal condition by DSC and TG-DTG methods. The kinetic parameters of the first exothermic thermal decomposition process were obtained from analysis of the DSC and TG curves by Kissinger method, Ozawa method and the integral method The specific heat capacity of DNAZ PA was determined with a continuous C(p) mode of micro-calorimeter and the standard mole specific heat capacity was 436 56J mol(-1) K(-1) at 298 15 K Using the relationship of C(p) with T and the thermal decomposition parameters, the time of the thermal decomposition from initialization to thermal explosion (adiabatic time-to-explosion) was evaluated to be 40.7 s The free radical signals of DNAZ PA and 1,3,3-trinitroazetidine (TNAZ) were detected by electron spin resonance (ESR) technique to estimate its sensitivity. (C) 2010 Elsevier B.V. All rights reserved