2-Azaallylradikal | 56391-78-7

• 分子结构分类: 有机化合物 - 有机1,3-偶极化合物 - 炔丙基型1，3-偶极有机化合物
• 英文名称: 2-Azaallylradikal
• CAS: 56391-78-7
• 化学式: C₂H₄N
• 分子量: 42.0605
• InChiKey: IJOCQFPLSKSDMZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  3
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  12.4
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为产物：
  描述：

  N-甲基甲亚胺 在 chlorine atoms 作用下， 生成 盐酸 、 2-Azaallylradikal
  参考文献：
  名称：

  Kinetic studies of the reactions of atomic chlorine with N-methylmethylenimine and 1,3,5-trimethylhexahydro-1,3,5-triazine

  摘要：

  The reaction of Cl + CH3N=CH2-HCl --> CH2=NCH2. has been studied with the very low pressure (VLPR) technique in the temperature range 303-363 K. The rate constant for the forward reaction is given by the expression k1 = (7.54 +/- 1.60) X 10(-11) exp(-826 +/- 240/RT) cm3 molecule-1 s-1 where R is expressed in cal mol-1 K-1. The rate constant for the reaction of atomic chlorine with 1,3,5-trimethylhexahydro-1,3,5-triazine was also measured in the temperature range 303-363 K and found to be k4 = (5 +/- 2) x 10(-10) cm3 molecule-1 s-1 at all temperatures. The conventional transition state theory suggests that the TS for reaction 1 is bent with the Cl atom forming a Cl...H...C angle ca. 160-degrees, and placed away from the nitrogen lone pair. The heat of formation of CH2=NCH2. radical is ca. 63 +/- 3 kcal/mol, and reaction 1 is exothermic by ca. 5 +/- 3 kcal/mol.

  DOI：

  10.1021/j100119a034

文献信息

• Kinetic studies of the reactions of atomic chlorine with N-methylmethylenimine and 1,3,5-trimethylhexahydro-1,3,5-triazine
  作者：Yannis G. Lazarou、Panos Papagiannakopoulos

  DOI：10.1021/j100119a034

  日期：1993.4

  The reaction of Cl + CH3N=CH2-HCl --> CH2=NCH2. has been studied with the very low pressure (VLPR) technique in the temperature range 303-363 K. The rate constant for the forward reaction is given by the expression k1 = (7.54 +/- 1.60) X 10(-11) exp(-826 +/- 240/RT) cm3 molecule-1 s-1 where R is expressed in cal mol-1 K-1. The rate constant for the reaction of atomic chlorine with 1,3,5-trimethylhexahydro-1,3,5-triazine was also measured in the temperature range 303-363 K and found to be k4 = (5 +/- 2) x 10(-10) cm3 molecule-1 s-1 at all temperatures. The conventional transition state theory suggests that the TS for reaction 1 is bent with the Cl atom forming a Cl...H...C angle ca. 160-degrees, and placed away from the nitrogen lone pair. The heat of formation of CH2=NCH2. radical is ca. 63 +/- 3 kcal/mol, and reaction 1 is exothermic by ca. 5 +/- 3 kcal/mol.