| 1236874-88-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• CAS: 1236874-88-6
• 化学式: C₉H₅F₃N₂S
• 分子量: 230.213
• InChiKey: LDRDLXUVRBTSHZ-UHFFFAOYSA-N

物化性质

• 沸点：
  257.3±50.0 °C(Predicted)
• 密度：
  1.42±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.86
• 重原子数：
  15.0
• 可旋转键数：
  1.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  35.82
• 氢给体数：
  1.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  在 ammonium cerium (IV) nitrate 、 碳酸氢钠 作用下， 以 乙腈 为溶剂， 反应 0.5h， 以62%的产率得到2-(trifluoromethyl)benzo[d]thiazole-6-carbonitrile
  参考文献：
  名称：

  Switching reaction pathways of trifluoromethylated thiobenzanilides by choice of different oxidative systems

  摘要：

  Trifluoromethylated thiobenzanilides are efficiently converted to 2-trifluoromethylbenzothiazoles via intramolecular oxidative cyclization under CAN/NaHCO(3) oxidation, while the dimerized products with "-S-S-" bond linkage are obtained when PIDA is used as an oxidant. (C) 2011 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jfluchem.2011.02.010
• 作为产物：
  描述：

  N-(4-cyanophenyl)-2,2,2-trifluoroacetimidoyl chloride 在 sodium hydrosulfide monohydrate 作用下， 以 乙醇 为溶剂， 生成
  参考文献：
  名称：

  Switching reaction pathways of trifluoromethylated thiobenzanilides by choice of different oxidative systems

  摘要：

  Trifluoromethylated thiobenzanilides are efficiently converted to 2-trifluoromethylbenzothiazoles via intramolecular oxidative cyclization under CAN/NaHCO(3) oxidation, while the dimerized products with "-S-S-" bond linkage are obtained when PIDA is used as an oxidant. (C) 2011 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jfluchem.2011.02.010

文献信息

• A General and Straightforward Method for the Synthesis of 2-Trifluoromethylbenzothiazoles
  作者：Jiangtao Zhu、Zixian Chen、Haibo Xie、Shan Li、Yongming Wu

  DOI：10.1021/ol1006899

  日期：2010.5.21

  An efficient one-pot method for the synthesis of 2-trifluoromethylbenzothiazoles by the treatment of trifluoromethylimidoyl chlorides with sodium hydrosulfide hydrate using PdCl(2) as the sole catalyst in DMSO is described. The reaction proceeds via thiolation/C H bond functionalization/C S bond formation in moderate to high yields with good functional group tolerance.