1-三氟甲基-4-二氯甲基-2,3,5,6-四氟苯 | 187835-69-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 1-三氟甲基-4-二氯甲基-2,3,5,6-四氟苯
• 英文名称: 1-trifluoromethyl-4-dichloromethyl-2,3,5,6-tetrafluorobenzene
• 英文别名: 1-(dichloromethyl)-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene
• CAS: 187835-69-4
• 化学式: C₈HCl₂F₇
• 分子量: 300.991
• InChiKey: QGKHMQKXNVVAQK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.74
• 重原子数：
  17.0
• 可旋转键数：
  1.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  0.0

反应信息

• 作为反应物：
  描述：

  1-三氟甲基-4-二氯甲基-2,3,5,6-四氟苯 在 铜 、 cesium fluoride 、 锌 作用下， 以 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 13.0h， 生成 4-甲基七氟甲苯
  参考文献：
  名称：

  Transformations of perfluoroxylenes and perfluoro-p-cymene under the action of Zn(Cu)-D-DMF-H2O.

  摘要：

  Perfluorinated xylenes and perfluoro-para-cymene undergo hydrodefluorination under the action of Zn(Cu)-DMF-H2O. Hydrogen enters mainly at the benzyl position of para-dialkylbenzenes and at the para position to perfluoroalkyl groups of perfluorinated ortho- and meta-xylenes. The process presumably involves radical anions as intermediates. A product of perfluoro-4-methylbenzyl radical trapping by hexene-1 was obtained Quantum-chemical calculations of radical anions of the compounds under investigation have been carried out. (C) 1997, Elsevier Science Ltd.

  DOI：

  10.1016/s0040-4020(96)01090-3
• 作为产物：
  描述：

  4-溴-2,3,5,6-四氟三氟甲苯 在 五氯化磷 、 magnesium 作用下， 反应 4.0h， 生成 1-三氟甲基-4-二氯甲基-2,3,5,6-四氟苯
  参考文献：
  名称：

  Transformations of perfluoroxylenes and perfluoro-p-cymene under the action of Zn(Cu)-D-DMF-H2O.

  摘要：

  Perfluorinated xylenes and perfluoro-para-cymene undergo hydrodefluorination under the action of Zn(Cu)-DMF-H2O. Hydrogen enters mainly at the benzyl position of para-dialkylbenzenes and at the para position to perfluoroalkyl groups of perfluorinated ortho- and meta-xylenes. The process presumably involves radical anions as intermediates. A product of perfluoro-4-methylbenzyl radical trapping by hexene-1 was obtained Quantum-chemical calculations of radical anions of the compounds under investigation have been carried out. (C) 1997, Elsevier Science Ltd.

  DOI：

  10.1016/s0040-4020(96)01090-3