1,5,6,7,8-pentachloro-3-phenyl-1,2,4-benzothiadiazine | 123765-41-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 噻二嗪
• 英文名称: 1,5,6,7,8-pentachloro-3-phenyl-1,2,4-benzothiadiazine
• 英文别名: 2,7,8,9,10-Pentachloro-4-phenyl-2lambda4-thia-3,5-diazabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene；2,7,8,9,10-pentachloro-4-phenyl-2λ4-thia-3,5-diazabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene
• CAS: 123765-41-3
• 化学式: C₁₃H₅Cl₅N₂S
• 分子量: 398.527
• InChiKey: IZYLVRNCOHCXCM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.7
• 重原子数：
  21
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  43.9
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  1,5,6,7,8-pentachloro-3-phenyl-1,2,4-benzothiadiazine 在 sodium 作用下， 以 苯 为溶剂， 生成 5,6,7,8-tetrachloro-3-phenylbenzo[1,2,4]thiadiazinyl radical
  参考文献：
  名称：

  Shermolovich, Yu. G.; Simonov, Yu. A.; Dvorkin, A. A., Russian Journal of Organic Chemistry, 1989, vol. 25, # 3.2, p. 550 - 553

  摘要：

  DOI：
• 作为产物：
  描述：

  1-chloro-3-phenyl-1,2,4-benzothiadiazine 在 氯 作用下， 以 1,2-二氯乙烷 为溶剂， 生成 1,5,6,7,8-pentachloro-3-phenyl-1,2,4-benzothiadiazine
  参考文献：
  名称：

  Shermolovich, Yu. G.; Simonov, Yu. A.; Dvorkin, A. A., Russian Journal of Organic Chemistry, 1989, vol. 25, # 3.2, p. 550 - 553

  摘要：

  DOI：

文献信息

• Experimental and Theoretical Studies of Fused-Ring Persistent [1,2,4]Thiadiazinyl Radicals
  作者：Józef Zienkiewicz、Piotr Kaszynski、Victor G. Young

  DOI：10.1021/jo0486746

  日期：2004.10.1

  Five persistent radicals la-le were generated by the oxidation of 4H-[1,2,4]thiadiazines 2a-2e and studied with ESR and UV-vis spectroscopy. Three of the radicals, 1a, 1d, and 1e, were generated in high yields (>90%) using either SO2Cl2/amine in toluene or AgO/K2CO3 in a toluene/MeCN mixture. Halogenated radicals 1d and le were sufficiently stable for chromatographic isolation and vacuum sublimation. The solution stability of the fluorinated 1d was measured at t(1/2) approximate to 4 months in the absence of oxygen, and le at t(1/2) approximate to 40 min in the presence of air. The crystal and molecular structures of 1d were determined by X-ray crystallography showing columns of parallel almost evenly spaced planar heterocycles connected by infinite ...N...S... chains. Cyclic voltammetry of 1d and le shows reversible reduction waves at about 0 V and irreversible oxidations at about 1.2 V. Spectral and electrochemical properties of 1 were well reproduced by DFT methods.
• Molecular structure of 1-morpholino-3-phenyl-5,6,7,8-tetrachloro-1,2,4-benzothiadiazine
  作者：Yu. G. Shermolovich、T. I. Malinovskii、A. A. Dvorkin、E. I. Kaminskaya、G. S. Borovikova

  DOI：10.1007/bf00777213

  日期：——
• Shermolovich, Yu. G.; Simonov, Yu. A.; Dvorkin, A. A., Russian Journal of Organic Chemistry, 1989, vol. 25, # 3.2, p. 550 - 553
  作者：Shermolovich, Yu. G.、Simonov, Yu. A.、Dvorkin, A. A.、Polumbrik, O. M.、Borovikova, G. S.、et al.

  DOI：——

  日期：——