2,4,6-Trichloro-3,5-dinitrotrifluoromethylsulfonylbenzene | 220826-34-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 2,4,6-Trichloro-3,5-dinitrotrifluoromethylsulfonylbenzene
• 英文别名: 1,3,5-Trichloro-2,4-dinitro-6-(trifluoromethylsulfonyl)benzene；1,3,5-trichloro-2,4-dinitro-6-(trifluoromethylsulfonyl)benzene
• CAS: 220826-34-6
• 化学式: C₇Cl₃F₃N₂O₆S
• 分子量: 403.507
• InChiKey: TVNWRIFRVNKDBX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  22
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  134
• 氢给体数：
  0
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  2,4,6-Trichloro-3,5-dinitrotrifluoromethylsulfonylbenzene 在 氨 作用下， 以 二氯甲烷 为溶剂， 反应 36.0h， 以96.9%的产率得到2,4-Dinitro-6-(trifluoromethylsulfonyl)benzene-1,3,5-triamine
  参考文献：
  名称：

  Crystal Engineering with Symmetrical Threefold Acceptor-Substituted Triaminobenzenes

  摘要：

  The syntheses of threefold acceptor-substituted 1,3.5-triaminobenzene derivatives 2 - 6 and their crystal structure analyses are described. As accepters, nitro, trifluoromethylsulfone, and alkylsulfone groups are employed. The combination of hydrogen bonding, arene...arene and F ... F contacts leads to remarkably similar solid-state layer structures for sterically quite dissimilar molecules.

  DOI：

  10.1002/(sici)1521-3765(19990104)5:1<29::aid-chem29>3.0.co;2-5
• 作为产物：
  描述：

  3,5-Dinitrotrifluoromethylsulfonylbenzene 在 盐酸 、 sodium hydrogensulfide 、 水 、 双氧水 、 三氟乙酸酐 作用下， 以 甲醇 、 溶剂黄146 为溶剂， 反应 8.0h， 生成 2,4,6-Trichloro-3,5-dinitrotrifluoromethylsulfonylbenzene
  参考文献：
  名称：

  Crystal Engineering with Symmetrical Threefold Acceptor-Substituted Triaminobenzenes

  摘要：

  The syntheses of threefold acceptor-substituted 1,3.5-triaminobenzene derivatives 2 - 6 and their crystal structure analyses are described. As accepters, nitro, trifluoromethylsulfone, and alkylsulfone groups are employed. The combination of hydrogen bonding, arene...arene and F ... F contacts leads to remarkably similar solid-state layer structures for sterically quite dissimilar molecules.

  DOI：

  10.1002/(sici)1521-3765(19990104)5:1<29::aid-chem29>3.0.co;2-5

文献信息

• Crystal Engineering with Symmetrical Threefold Acceptor-Substituted Triaminobenzenes
  作者：J. Jens Wolff、Frank Gredel、Thomas Oeser、Hermann Irngartinger、Hans Pritzkow

  DOI：10.1002/(sici)1521-3765(19990104)5:1<29::aid-chem29>3.0.co;2-5

  日期：1999.1.4

  The syntheses of threefold acceptor-substituted 1,3.5-triaminobenzene derivatives 2 - 6 and their crystal structure analyses are described. As accepters, nitro, trifluoromethylsulfone, and alkylsulfone groups are employed. The combination of hydrogen bonding, arene...arene and F ... F contacts leads to remarkably similar solid-state layer structures for sterically quite dissimilar molecules.