2,6-<2H2>-4-methyl-4-nitrocyclohexa-2,5-dien-1-one | 78024-90-5

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 2,6-<2H2>-4-methyl-4-nitrocyclohexa-2,5-dien-1-one
• 英文别名: 2,6-dideuterio-4-methyl-4-nitrocyclohexa-2,5-dienone；2,6-dideuterio-4-methyl-4-nitrocyclohexa-2,5-dien-1-one
• CAS: 78024-90-5
• 化学式: C₇H₇NO₃
• 分子量: 155.122
• InChiKey: SKGFPCMAFZIZGL-PBNXXWCMSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.8
• 重原子数：
  11
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  62.9
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2,6-<2H2>-4-methyl-4-nitrocyclohexa-2,5-dien-1-one 以 环己烷 为溶剂， 生成 4-methyl-2-nitrophenol-6-d1
  参考文献：
  名称：

  The mechanism of nitration of phenol and 4-methylphenol by nitrogen dioxide in solution

  摘要：

  The quantitative formation of nitrophenols from phenol by reaction with nitrogen dioxide in solution involves stages, the first being the abstraction of a hydrogen atom from the hydroxyl group by NO2 and the second the reaction of the phenoxy radical formed with NO2. The first stage is rate-limiting at high [NO2]. In the case of 4-methylphenol a similar mechanism leads to both 4-methyl-4-nitrocyclohexa-2-5-dien-1-one and 4-methyl-6-nitrocyclohexa-2,4-dien-1-one intermediates and at high [NO2] the apparent rate of reaction can become the conversion of the latter intermediate into 4-methyl-2-nitrophenol.

  DOI：

  10.1016/s0040-4039(00)73436-8
• 作为产物：
  描述：

  (2,6-dideuterio-4-methylphenyl) acetate 、 硝酸 生成 2,6-<2H2>-4-methyl-4-nitrocyclohexa-2,5-dien-1-one
  参考文献：
  名称：

  FISCHER A.; HENDERSON G. N.; SMYTH T.; EINSTEIN F. W. B.; COBBLEDICK R. E+, CAN. J. CHEM., 1981, 59, NO 3, 584-590

  摘要：

  DOI：

文献信息

• Fischer, Alfred; Henderson, George N.; Smyth, Trevor A., Canadian Journal of Chemistry, 1981, vol. 59, p. 584 - 590
  作者：Fischer, Alfred、Henderson, George N.、Smyth, Trevor A.、Einstein, Frederick W. B.、Cobbledick, Roger E.

  DOI：——

  日期：——