| 139069-94-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• CAS: 139069-94-6
• 化学式: C₁₉H₂₁ClNO₄
• 分子量: 362.833
• InChiKey: ZJNLOUITYJBBIR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.65
• 重原子数：
  25.0
• 可旋转键数：
  5.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  58.67
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为产物：
  描述：

  N-(4-methoxy)benzylidene-t-butylamine N-oxide 、 间氯过氧苯甲酸 以 苯 为溶剂， 生成 p-Methoxybenzoyl-tert.-butyl-nitroxid 、
  参考文献：
  名称：

  Spontaneous free-radical formation in reactions of m-chloroperbenzoic acid with C-phenyl-N-tert-butylnitrone (PBN) and 3- or 4-substituted PBN's

  摘要：

  A molecular reaction between m-chloroperbenzoic acid and C-phenyl-N-tert-butylnitrone (PBN) produces significant amounts of aminoxyl radicals assigned to the m-chlorobenzoyloxyl adduct of PBN and benzoyltert-butylaminoxyl.

  DOI：

  10.1021/jo00032a002

文献信息

• Mass Spectrometry and Electron Paramagnetic Resonance Study of Free Radicals Spontaneously Formed in Nitrone−Peracid Reactions
  作者：Hong Sang、Edward G. Janzen、Brian H. Lewis

  DOI：10.1021/jo952031w

  日期：1996.1.1

  Reactions of spin traps (C-phenyl N-tert-butyl nitrone (PEN) and 5,5-dimethyl-2-phenyl-1-pyrroline N-oxide (2-Ph-DMPO)) with peracids have been investigated by both mass spectrometry (MS) and electron paramagnetic resonance(EPR). The peracids m-chloroperbenzoic acid, perbenzoic acid, and perpropionic acid, which can be considered models of biological peracids produced during lipid peroxidation, were found to react with spin traps to spontaneously produce significant amount of aminoxyl radicals, The radical products, as well as the nonradical products were detected and their structures identified by EPR and/or MS. Mechanisms for the formation of these products are proposed.