N-(2-氟-2,2-二硝基乙基)-N,2,2,2-四硝基-乙胺 | 60569-13-3

• 分子结构分类: 有机化合物 - 有机1,3-偶极化合物 - 烯丙基型1,3-偶极有机化合物
• 中文名称: N-(2-氟-2,2-二硝基乙基)-N,2,2,2-四硝基-乙胺
• 英文名称: (2-fluoro-2,2-dinitroethyl)-2,2,2-trinitroethylnitramine
• 英文别名: 1-Fluoro-1,1,3,5,5-hexanitro-3-azapentane；N-(2-fluoro-2,2-dinitroethyl)-N-(2,2,2-trinitroethyl)nitramide
• CAS: 60569-13-3
• 化学式: C₄H₄FN₇O₁₂
• 分子量: 361.114
• InChiKey: URDZLMZOIWPZNZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.6
• 重原子数：
  24
• 可旋转键数：
  4
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  278
• 氢给体数：
  0
• 氢受体数：
  14

反应信息

• 作为产物：
  描述：

  (2-fluoro-2,2-dinitroethyl)-2,2,2-trinitroethylamine 在 硫酸 、 硝酸 作用下， 反应 4.0h， 以76%的产率得到N-(2-氟-2,2-二硝基乙基)-N,2,2,2-四硝基-乙胺
  参考文献：
  名称：

  (2‐Fluoro‐2,2‐dinitroethyl)‐2,2,2‐trinitroethylnitramine: A Possible High‐Energy Dense Oxidizer

  摘要：

  AbstractThe fluorine‐containing polynitro energetic molecule (2‐fluoro‐2,2‐dinitroethyl)‐2,2,2‐trinitroethylnitramine and the corresponding precursors were synthesized and investigated as potential high‐energy dense oxidizers. The compounds have been characterized by using various analytical methods, single‐crystal X‐ray diffraction, vibrational spectroscopy (IR and Raman), multinuclear NMR spectroscopy, elemental analysis, mass spectrometry, and differential scanning calorimetry (DSC) measurements. The suitability of the compounds as potential oxidizers in energetic formulations has been investigated. In addition, the heats of formation of the products were calculated with the program package Gaussian 09. Several detonation parameters such as the detonation pressure, velocity, energy, and temperature were computed using the EXPLO5 code. Furthermore, the sensitivity towards impact, friction, and electrical discharge was determined using the German Federal Institute for Materials Research and Testing (BAM) drophammer, a friction tester, as well as a small‐scale electrical discharge device.

  DOI：

  10.1002/ejic.201300923

文献信息

• (2‐Fluoro‐2,2‐dinitroethyl)‐2,2,2‐trinitroethylnitramine: A Possible High‐Energy Dense Oxidizer
  作者：Thomas M. Klapötke、Burkhard Krumm、Sebastian F. Rest、Martin Reynders、Regina Scharf

  DOI：10.1002/ejic.201300923

  日期：2013.12.2

  AbstractThe fluorine‐containing polynitro energetic molecule (2‐fluoro‐2,2‐dinitroethyl)‐2,2,2‐trinitroethylnitramine and the corresponding precursors were synthesized and investigated as potential high‐energy dense oxidizers. The compounds have been characterized by using various analytical methods, single‐crystal X‐ray diffraction, vibrational spectroscopy (IR and Raman), multinuclear NMR spectroscopy, elemental analysis, mass spectrometry, and differential scanning calorimetry (DSC) measurements. The suitability of the compounds as potential oxidizers in energetic formulations has been investigated. In addition, the heats of formation of the products were calculated with the program package Gaussian 09. Several detonation parameters such as the detonation pressure, velocity, energy, and temperature were computed using the EXPLO5 code. Furthermore, the sensitivity towards impact, friction, and electrical discharge was determined using the German Federal Institute for Materials Research and Testing (BAM) drophammer, a friction tester, as well as a small‐scale electrical discharge device.