(Z)-2-chloro-1-deuterio-1,3-butadiene | 157198-26-0

• 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: (Z)-2-chloro-1-deuterio-1,3-butadiene
• CAS: 157198-26-0
• 化学式: C₄H₅Cl
• 分子量: 89.5288
• InChiKey: YACLQRRMGMJLJV-YKZVSBMCSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.92
• 重原子数：
  5.0
• 可旋转键数：
  1.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  0.0

反应信息

• 作为产物：
  描述：

  Deuteriovinylacetylene 在 盐酸 作用下， 20.0 ℃ 、26.66 kPa 条件下， 反应 192.0h， 生成 (E)-2-chloro-1-deuterio-1,3-butadiene 、 (Z)-2-chloro-1-deuterio-1,3-butadiene
  参考文献：
  名称：

  Gas phase surface-catalyzed HCl addition to vinylacetylene: motion along a catalytic surface. Experiment and theory

  摘要：

  Gaseous mixtures of HCl and vinylacetylene were permitted to react in Pyrex IR cells (NaCl windows). Gaseous 4-chloro-1,2-butadiene and 2-chloro-1,3-butadiene (chloroprene) were the major products. Kinetic data (FTIR) generated a rate expression in concert with surface catalysis. Computational studies involving surface associated water provide a view that accounts for the experimentally determined orders and a bifurcated pathway producing both products. The results are in accord with wall-adsorbed reactant(s) as well as previously reported computational studies oil the reactants. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2008.07.081