N-butyl-4-methyl-N-nitrosobenzamide | 1303614-32-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: N-butyl-4-methyl-N-nitrosobenzamide
• CAS: 1303614-32-5
• 化学式: C₁₂H₁₆N₂O₂
• 分子量: 220.271
• InChiKey: NPPWOWZUNFMSMF-UHFFFAOYSA-N

物化性质

• 沸点：
  321.4±35.0 °C(Predicted)
• 密度：
  1.07±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  16
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  49.7
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  N-butyl-4-methyl-N-nitrosobenzamide 以 mesitylene-d12 为溶剂， 反应 67.0h， 生成 4-甲基-苯甲酸丁酯
  参考文献：
  名称：

  Reactivity of N-nitrosoamides in confined spaces

  摘要：

  The thermal rearrangement of several N-nitrosoamides was studied by (1)H NMR in the context of reversible encapsulation. The N-nitrosoamide guests were isolated from the bulk solvent in a hydrogen-bonded dimeric host capsule which prevented their rearrangement. The guests appear to be preserved in their ground state conformations by the pressure exerted by the host. The conformations of the free and bound N-nitrosoamides are of comparable relative energies as determined by DFT calculations. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2010.11.030
• 作为产物：
  描述：

  N-N-丁基-4-甲基苯甲酰胺 在 nitrosonium tetrafluoroborate 、 三乙胺 作用下， 以 二氯甲烷 为溶剂， 以80%的产率得到N-butyl-4-methyl-N-nitrosobenzamide
  参考文献：
  名称：

  Reactivity of N-nitrosoamides in confined spaces

  摘要：

  The thermal rearrangement of several N-nitrosoamides was studied by (1)H NMR in the context of reversible encapsulation. The N-nitrosoamide guests were isolated from the bulk solvent in a hydrogen-bonded dimeric host capsule which prevented their rearrangement. The guests appear to be preserved in their ground state conformations by the pressure exerted by the host. The conformations of the free and bound N-nitrosoamides are of comparable relative energies as determined by DFT calculations. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2010.11.030

文献信息

• Reactivity of N-nitrosoamides in confined spaces
  作者：Aaron C. Sather、Orion B. Berryman、Dariush Ajami、Julius Rebek

  DOI：10.1016/j.tetlet.2010.11.030

  日期：2011.4

  The thermal rearrangement of several N-nitrosoamides was studied by (1)H NMR in the context of reversible encapsulation. The N-nitrosoamide guests were isolated from the bulk solvent in a hydrogen-bonded dimeric host capsule which prevented their rearrangement. The guests appear to be preserved in their ground state conformations by the pressure exerted by the host. The conformations of the free and bound N-nitrosoamides are of comparable relative energies as determined by DFT calculations. (C) 2010 Elsevier Ltd. All rights reserved.