2-chloro-phenylium | 137963-70-3

• 分子结构分类: 有机化合物 - 有机卤素化合物 - 乙烯基卤化物
• 英文名称: 2-chloro-phenylium
• 英文别名: Chlorocyclohexatriene
• CAS: 137963-70-3
• 化学式: C₆H₄Cl
• 分子量: 111.551
• InChiKey: GWJDFHDMZYTZKT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  7
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

反应信息

• 作为产物：
  描述：

  生成 2-chloro-phenylium
  参考文献：
  名称：

  Thermal kinetics in small systems. II. Generalized Arrhenius plots with applications to the dissociation of benzene and substituted‐benzene cations

  摘要：

  Rate constants for the dissociation of isolated benzene and substituted-benzene cations are analyzed. In the first section Arrhenius activation energies are deduced. A primitive version of the adiabatic channel model is then used to reduce these activation energies to their values at zero Kelvin. A value for the heat of formation at that temperature of the C6H+5 ion equal to 1130 kJ/mol is reported. Attention is drawn to a remarkable constancy (and also two anomalies) in the frequency factors for these reactions. The predictive capability of the adiabatic channel model is then examined. It is found to yield kinetic isotope effects in good agreement with experiment.

  DOI：

  10.1063/1.458889