p-(15)N-硝基苯胺 | 6407-10-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: p-(15)N-硝基苯胺
• 英文名称: p-(15)N-nitroaniline
• 英文别名: Acetanilide；4-[oxido(oxo)(15N)(15N)azaniumyl]aniline
• CAS: 6407-10-9
• 化学式: C₆H₆N₂O₂
• 分子量: 139.119
• InChiKey: TYMLOMAKGOJONV-VJJZLTLGSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.18
• 重原子数：
  10.0
• 可旋转键数：
  1.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  69.16
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  p-(15)N-硝基苯胺 在 盐酸 、 亚硝酸钠-15N 、 氟硼酸钠 作用下， 反应 0.08h， 生成
  参考文献：
  名称：

  4-aminopent-3-en-2-one 和重氮离子反应产物中的互变异构和氢键

  摘要：

  偶氮偶联产物由 4-aminopent-3-en-2-one 和 4-氯-或 4-硝基苯重氮离子制备。所得产物的结构通过CDCl 3 溶液中的多核NMR光谱和固态X射线衍射进行研究。这两种产品主要以溶液和固态均以偶氮形式存在，固态时偶氮形式的含量更高。取代基对物质的偶氮腙互变异构平衡的影响在溶液中比在固态中更显着。

  DOI：

  10.1016/s0022-2860(02)00271-5
• 作为产物：
  描述：

  Acetanilide 在 盐酸 作用下， 生成 p-(15)N-硝基苯胺
  参考文献：
  名称：

  Halama, Ales; Kavalek, Jaromir; Machacek, Vladimir, Journal of the Chemical Society. Perkin transactions I, 1999, # 13, p. 1839 - 1845

  摘要：

  DOI：

文献信息

• Substituent effects on one-bond15N13C couplings inN,N-dimethylanilines and nitrobenzenes. Effect of steric inhibition of conjugation
  作者：T. Axenrod、C. M. Watnick、M. J. Wieder、S. Duangthai、G. A. Webb、H. J. C. Yeh、S. Bulusu、M. M. King

  DOI：10.1002/mrc.1270200104

  日期：1982.9

  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.
• Bibbs, Jeffrey A.; Garoutte, Michael P.; Wang, Bing, Berichte der Bunsengesellschaft/Physical Chemistry Chemical Physics, 1998, vol. 102, # 3, p. 573 - 579
  作者：Bibbs, Jeffrey A.、Garoutte, Michael P.、Wang, Bing、Tittel, Paul D.、Barbara Schowen、Schowen, Richard L.

  DOI：——

  日期：——
• Vibrational spectra and structure of 1,4-dinitrobenzene and its 15N labelled derivatives: an ab initio and experimental study
  作者：George N Andreev、Bistra A Stamboliyska、Plamen N Penchev

  DOI：10.1016/s1386-1425(96)01876-8

  日期：1997.6

  Infrared and Raman spectra in solid state and solution of 1,4-dinitrobenzene, 1,4-dinitrobenzene-N-15,N-15 and 1,4-dinitrobenzene-N-14,N-15 have been studied and their fundamental frequencies have been assigned using isotopic frequency shifts and Raman depolarization ratios. Ab initio quantum chemical calculations have been carried out for the three 1,3-dinitrobenzene isotopomers at the 3-21G, 6-31G and 6-31G** basis set levels and the computed vibrational frequencies have been compared with the experimental ones. Best coincidence was achieved with the frequencies calculated at the 6-3IG lever: the mean deviation is 26.5 cm(-1). The calculated isotopic frequency shifts, induced by the N-15 labelling, are in very good accordance with the measured ones. Except the C-H bond lengths, all the geometry parameters, calculated for the isolated molecule, are in good agreement with the X-ray data, obtained for the 1,4-dinitrobenzene monocrystal. The nitro groups in the molecule hold charges of 0.390 e(-) each; there is practically no nitro group/phenylene ring conjugation. (C) 1997 Elsevier Science B.V.
• MURPHY, J. TIMOTHY;RIDD, JOHN H., J. CHEM. SOC. PERKIN TRANS.,(1987) N 12, 1767-1772
  作者：MURPHY, J. TIMOTHY、RIDD, JOHN H.

  DOI：——

  日期：——