2,4,6-triazidotoluene | 1189124-31-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 2,4,6-triazidotoluene
• 英文别名: 1,3,5-Triazido-2-methylbenzene；1,3,5-triazido-2-methylbenzene
• CAS: 1189124-31-9
• 化学式: C₇H₅N₉
• 分子量: 215.177
• InChiKey: ACUZFRGTVQXKDH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.1
• 重原子数：
  16
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  43.1
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  2,4,6-triazidotoluene 以 solid argon 为溶剂， 反应 0.38h， 生成 septet 2,4,6-trinitrenotoluene
  参考文献：
  名称：

  Molecular Structure and Magnetic Parameters of Septet 2,4,6-Trinitrenotoluene

  摘要：

  Septet 2,4,6-trinitrenotoluene is the major paramagnetic product formed during the photolysis of 2,4,6-triazidotoluene in cryogenic matrices. This trinitrene displays different electron paramagnetic resonance (EPR) spectra in solid argon and in 2-methyltetrahydrofuran (2MTHF) glass, corresponding to septet spin states with the zero-field splitting (ZFS) parameters D(S) = -0.0938 cm(-1), E(S) = -0.0040 cm(-1) and D(S) = -0.0934 cm(-1), E(S) = -0.0015 cm(-1), respectively. Analysis of these parameters shows that the molecular and electronic structure of the septet trinitrene derived from the EPR spectrum in argon is in good agreement with the expectations from DFT calculations. The very small parameter E(S) In 2MTHF glass is explained by significant changes of the spin densities on the three nitrene units due to interactions of the nitrogen atom with surrounding 2MTHF molecules.

  DOI：

  10.1021/jo9010848
• 作为产物：
  描述：

  2,4,6-三氨基甲苯三盐酸盐 在 盐酸 、 sodium nitrite 、 sodium azide 作用下， 以 乙醚 、 水 为溶剂， 反应 0.58h， 以42%的产率得到2,4,6-triazidotoluene
  参考文献：
  名称：

  Molecular Structure and Magnetic Parameters of Septet 2,4,6-Trinitrenotoluene

  摘要：

  Septet 2,4,6-trinitrenotoluene is the major paramagnetic product formed during the photolysis of 2,4,6-triazidotoluene in cryogenic matrices. This trinitrene displays different electron paramagnetic resonance (EPR) spectra in solid argon and in 2-methyltetrahydrofuran (2MTHF) glass, corresponding to septet spin states with the zero-field splitting (ZFS) parameters D(S) = -0.0938 cm(-1), E(S) = -0.0040 cm(-1) and D(S) = -0.0934 cm(-1), E(S) = -0.0015 cm(-1), respectively. Analysis of these parameters shows that the molecular and electronic structure of the septet trinitrene derived from the EPR spectrum in argon is in good agreement with the expectations from DFT calculations. The very small parameter E(S) In 2MTHF glass is explained by significant changes of the spin densities on the three nitrene units due to interactions of the nitrogen atom with surrounding 2MTHF molecules.

  DOI：

  10.1021/jo9010848

文献信息

• [EN] ANION RECEPTOR, AND ELECTROLYTE USING THE SAME<br/>[FR] RÉCEPTEUR D'ANIONS ET ÉLECTROLYTE UTILISANT CE RÉCEPTEUR
  申请人：KYUNGWON ENTPR CO LTD

  公开号：WO2007126262A1

  公开（公告）日：2007-11-08

  [EN] Disclosed is a novel anion receptor and electrolytes containing the same. A novel anion receptor is an aromatic hydrocarbon compound having an amine substituted with electron withdrawing groups. When the anion receptor is added to the electrolyte, ionic conductivity and cation transference number of electrolytes are enhanced, thereby increasing the electrochemical stability of alkali metal batteries using the electrolytes.
  [FR] L'invention concerne un nouveau récepteur d'anions et des électrolytes le contenant. Ce nouveau récepteur d'anions est un composé d'hydrocarbure aromatique ayant un amine substitué par des groupes électroattracteurs. Lorsque le récepteur d'anions est ajouté à l'électrolyte, cela améliore la conductivité ionique et le nombre de transport cationique des électrolytes, ce qui accroît la stabilité électrochimique des batteries de métal alcalin utilisant les électrolytes.
• Molecular Structure and Magnetic Parameters of Septet 2,4,6-Trinitrenotoluene
  作者：Sergei V. Chapyshev、Eugenii Ya. Misochko、Alexander V. Akimov、Viktor G. Dorokhov、Patrik Neuhaus、Dirk Grote、Wolfram Sander

  DOI：10.1021/jo9010848

  日期：2009.10.2

  Septet 2,4,6-trinitrenotoluene is the major paramagnetic product formed during the photolysis of 2,4,6-triazidotoluene in cryogenic matrices. This trinitrene displays different electron paramagnetic resonance (EPR) spectra in solid argon and in 2-methyltetrahydrofuran (2MTHF) glass, corresponding to septet spin states with the zero-field splitting (ZFS) parameters D(S) = -0.0938 cm(-1), E(S) = -0.0040 cm(-1) and D(S) = -0.0934 cm(-1), E(S) = -0.0015 cm(-1), respectively. Analysis of these parameters shows that the molecular and electronic structure of the septet trinitrene derived from the EPR spectrum in argon is in good agreement with the expectations from DFT calculations. The very small parameter E(S) In 2MTHF glass is explained by significant changes of the spin densities on the three nitrene units due to interactions of the nitrogen atom with surrounding 2MTHF molecules.