4,7-dimethylbenzofurazan 4,7-endoperoxide | 334529-02-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 4,7-dimethylbenzofurazan 4,7-endoperoxide
• 英文别名: 1,7-Dimethyl-4,8,9-trioxa-3,5-diazatricyclo[5.2.2.02,6]undeca-2,5,10-triene
• CAS: 334529-02-1
• 化学式: C₈H₈N₂O₃
• 分子量: 180.163
• InChiKey: XDDXHCKVBXCYHP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.1
• 重原子数：
  13
• 可旋转键数：
  0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  57.4
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  4,7-dimethylbenzofurazan 4,7-endoperoxide 反应 28.0h， 以100%的产率得到4,7-dimethylbenzofurazan
  参考文献：
  名称：

  Reaction of 4,7-dimethylbenzofurazan with singlet oxygen

  摘要：

  4,7-Dimethylbenzofurazan (1) was transformed by O-1(2) produced by irradiation of C-60 into 4,7-dimethylbenzofurazan 4,7-endoperoxide (2) in CDCl3 or CD2Cl2 at 0 degreesC in excellent yields. The endoperoxide decomposed back to 1 at room temperature. When tetramethylethylene (TME) was added to the decomposing endoperoxide at 37 degreesC, the hydroperoxide from reaction of TME with O-1(2) was detected. The rate constant for the reaction of O-1(2) with I was determined by the quenchiIlg of O-1(2) luminescence to be 4.8x10(3) M-1 s(-1). (C) 2001 published by Elsevier Science Ltd.

  DOI：

  10.1016/s0040-4039(00)02216-4
• 作为产物：
  描述：

  4,7-dimethylbenzofurazan 在 氧气 、 足球烯 作用下， 以 氘代氯仿 为溶剂， 反应 12.0h， 以93%的产率得到4,7-dimethylbenzofurazan 4,7-endoperoxide
  参考文献：
  名称：

  Reaction of 4,7-dimethylbenzofurazan with singlet oxygen

  摘要：

  4,7-Dimethylbenzofurazan (1) was transformed by O-1(2) produced by irradiation of C-60 into 4,7-dimethylbenzofurazan 4,7-endoperoxide (2) in CDCl3 or CD2Cl2 at 0 degreesC in excellent yields. The endoperoxide decomposed back to 1 at room temperature. When tetramethylethylene (TME) was added to the decomposing endoperoxide at 37 degreesC, the hydroperoxide from reaction of TME with O-1(2) was detected. The rate constant for the reaction of O-1(2) with I was determined by the quenchiIlg of O-1(2) luminescence to be 4.8x10(3) M-1 s(-1). (C) 2001 published by Elsevier Science Ltd.

  DOI：

  10.1016/s0040-4039(00)02216-4