2-chloro-9H-dibenzo[c,e][1,2]thiazin-9-one 5,5-dioxide

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻嗪类
• 英文名称: 2-chloro-9H-dibenzo[c,e][1,2]thiazin-9-one 5,5-dioxide
• 英文别名: Dibenzo[ce]1,2-thiazin-9-one, 2-chloro-, 5,5-dioxide；2-chloro-5,5-dioxobenzo[c][2,1]benzothiazin-9-one
• 化学式: C₁₂H₆ClNO₃S
• 分子量: 279.704
• InChiKey: NNFZQIVAVLZZTM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  18
• 可旋转键数：
  0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  72
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  2-chloro-9H-dibenzo[c,e][1,2]thiazin-9-one 5,5-dioxide 在 盐酸 作用下， 以 丙酮 、 苯 为溶剂， 以73%的产率得到4,6-Dichloro-9,9-dioxo-9,10-dihydro-9λ⁶-thia-10-aza-phenanthren-3-ol
  参考文献：
  名称：

  Quantum-Chemical Study of the Structure of N-Substituted p-Quinonimines and Their Reactions with Hydrogen Halides

  摘要：

  Quantum-chemical calculations and X-ray diffraction data for a series of N-substituted p-quinonimines showed that the PM3 method is the most suitable for determination of geometric parameters of these compounds. Moreover, it can be used to predict the site of addition of chlorine and bromine in the hydrohalogenation reaction.

  DOI：

  10.1023/b:rujo.0000045185.66716.6c

文献信息

• Quantum-Chemical Study of the Structure of N-Substituted p-Quinonimines and Their Reactions with Hydrogen Halides
  作者：A. P. Avdeenko、S. A. Konovalova、K. S. Burmistrov、N. V. Toropin、A. V. Vakulenko

  DOI：10.1023/b:rujo.0000045185.66716.6c

  日期：2004.7

  Quantum-chemical calculations and X-ray diffraction data for a series of N-substituted p-quinonimines showed that the PM3 method is the most suitable for determination of geometric parameters of these compounds. Moreover, it can be used to predict the site of addition of chlorine and bromine in the hydrohalogenation reaction.