bromo-dichloro-methylium | 55426-78-3

• 分子结构分类: 无机化合物 - 均质非金属化合物 - 其他非金属卤化物
• 英文名称: bromo-dichloro-methylium
• 英文别名: bromo(dichloro)methane
• CAS: 55426-78-3
• 化学式: CBrCl₂
• 分子量: 162.821
• InChiKey: PGWGVNGPJWTUBL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.31
• 重原子数：
  4.0
• 可旋转键数：
  0.0
• 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：

  三氯溴甲烷 在 oxonium 作用下， 生成 bromo-dichloro-methylium 、 trichloromethyl(1+)
  参考文献：
  名称：

  Reactions of H₃O⁺ and H₂O⁺ with Several Fully Halogenated Bromomethanes

  摘要：

  The bimolecular rate coefficients and ion products for the reactions of H3O+ and H2O+ with the bromine-containing molecules CF3Br, CF2Br2, CF2BrCl, CFBr3, CFBr2Cl, and CBrCl3 at 300 K are reported. With the exception of the reactions of H3O+ with CF3Br and CF2BrCl, the rate coefficients are near the collisional values (k approximate to 10(-9) cm(3) molecule(-1) s(-1)). The most efficient exit pathway for the majority of the H3O+ reactions is the formation of a trihalomethyl cation, together with water and a hydrogen halide as the neutral products. In each case, more than one trihalomethyl cation can be formed. The branching ratios are largest for the products resulting from the breaking of a C-F bond. This is attributed to the high bond strength of HF relative to HCl and HBr. Similarly for CBrCl3, the major product cation is CCl2Br+. The H2O+ reactions are found to proceed predominantly via charge transfer. For the reaction of H2O+ with CF3Br there is clear evidence for intimate reaction pathways in which bonds are broken and formed.

  DOI：

  10.1021/jp9719624