2,4,6-Tribromanilin-15N | 71018-40-1

• 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: 2,4,6-Tribromanilin-15N
• CAS: 71018-40-1
• 化学式: C₆H₄Br₃N
• 分子量: 330.81
• InChiKey: GVPODVKBTHCGFU-DETAZLGJSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.56
• 重原子数：
  10.0
• 可旋转键数：
  0.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  26.02
• 氢给体数：
  1.0
• 氢受体数：
  1.0

反应信息

• 作为反应物：
  描述：

  聚合甲醛 、 2,4,6-Tribromanilin-15N 在 甲酸 作用下， 生成 2,4,6-tribromoaniline
  参考文献：
  名称：

  Substituent effects on one-bond15N13C couplings inN,N-dimethylanilines and nitrobenzenes. Effect of steric inhibition of conjugation

  摘要：

  AbstractThe 1J(15N13C) values for a series of ring‐substituted N,N‐dimethylaniline‐15N derivatives and a series of nitrobenzene‐15N derivatives were measured from the 13C spectra. In the nitrobenzenes, small changes in 1J(15N13C) are attributed to the inductive effect of the substituents, since steric inhibition of conjugation has little effect on the magnitude of the coupling. In contrast, steric inhibition of nitrogen lone‐pair delocalization in N,N‐dimethylaniline derivatives markedly reduces the value of 1J(15N13C). Theoretical calculations of 1J(15N13C) values for the two series of compounds were made using standard INDO parameters and a ‘sum‐over‐states’ perturbation approach. Fair agreement between the calculated and experimental values is found.

  DOI：

  10.1002/mrc.1270200104