N-4-Nitrophenyl-N',N'-dioctylurea | 144921-43-7

• 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-4-Nitrophenyl-N',N'-dioctylurea
• 英文别名: 3-(4-nitrophenyl)-1,1-dioctylurea
• CAS: 144921-43-7
• 化学式: C₂₃H₃₉N₃O₃
• 分子量: 405.581
• InChiKey: KBKAWVXXEPRVIH-UHFFFAOYSA-N

物化性质

• 沸点：
  560.3±42.0 °C(Predicted)
• 密度：
  1.042±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  7.8
• 重原子数：
  29
• 可旋转键数：
  15
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.7
• 拓扑面积：
  78.2
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  二正辛胺 、 (4-硝基苯基)尿素 以 xylene 为溶剂， 反应 0.5h， 以5%的产率得到N-4-Nitrophenyl-N',N'-dioctylurea
  参考文献：
  名称：

  The synthesis of N-substituted ureas II: Nucleophilic substitution of ureas at the carbonyl group

  摘要：

  N-Arylsubstituted ureas undergo exchange of the N'-residue upon reaction with amines. Using kinetic measurements, investigation of product distribution, regioselectivity, catalysis, and substrate influences, it was shown that this reaction proceeds via a second order nucleophilic substitution at the urea carbonyl center. By means of semiempirical calculations using the MNDO method the alternative mechanism of fragmentation was investigated.

  DOI：

  10.1007/bf00816856

文献信息

• The synthesis of N-substituted ureas II: Nucleophilic substitution of ureas at the carbonyl group
  作者：Kurt A. Hackl、Heinz Falk

  DOI：10.1007/bf00816856

  日期：——

  N-Arylsubstituted ureas undergo exchange of the N'-residue upon reaction with amines. Using kinetic measurements, investigation of product distribution, regioselectivity, catalysis, and substrate influences, it was shown that this reaction proceeds via a second order nucleophilic substitution at the urea carbonyl center. By means of semiempirical calculations using the MNDO method the alternative mechanism of fragmentation was investigated.