对硝基苯胺-15N | 24176-48-5

• 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: 对硝基苯胺-15N
• 英文名称: p-nitroaniline-15N
• CAS: 24176-48-5
• 化学式: C₆H₆N₂O₂
• 分子量: 139.119
• InChiKey: TYMLOMAKGOJONV-CDYZYAPPSA-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：

  对硝基苯胺-15N 在 potassium sulfate 、 potassium hydrogensulfate 、 oxone 作用下， 以 二氯甲烷 、 水 为溶剂， 以50%的产率得到p-(¹⁵N-nitroso)nitrobenzene
  参考文献：
  名称：

  Controlled nitrene transfer from a tyrosinase-like arylnitroso–copper complex

  摘要：

  p-硝基亚硝基苯与四甲基丙烯二胺-铜(i)络合物反应生成一种二核配合物，其拓扑结构、电子结构和反应性类似于Cu/O₂化学中已知的侧向过氧物种。

  DOI：

  10.1039/c5cc02806j
• 作为产物：
  描述：

  <15N>p-nitrobenzamide 生成 对硝基苯胺-15N
  参考文献：
  名称：

  Gruner, M.; Pfeifer, D.; Becker, H.G.O., Journal fur praktische Chemie (Leipzig 1954), 1985, vol. 327, # 1, p. 63 - 79

  摘要：

  DOI：

文献信息

• Tautomerism and hydrogen bonding in reaction products from 4-aminopent-3-en-2-one and diazonium ions
  作者：Petr Šimůnek、Valerio Bertolasi、Vladimı́r Macháček

  DOI：10.1016/s0022-2860(02)00271-5

  日期：2002.12

  by means of multinuclear NMR spectroscopy in CDCl 3 solutions and X-ray diffraction in solid state. Both products are predominantly present as azo forms in both the solution and the solid state, the azo form content being higher in solid state. The substituent effect on azo-hydrazone tautomeric equilibrium of the substances is more significant in solution than in solid state.

  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。
• Effect of molecular motion and solvent interactions on nitrogen-15 relaxation in anilines
  作者：Joseph B. Lambert、Daniel Stec

  DOI：10.1002/mrc.1270220506

  日期：1984.5

  AbstractDipolar relaxation of 15N in anilines and anilinium ions is influenced by overall motion of the molecule, by rotation about the aryl–‐nitrogen bond, by inversion of the aniline nitrogen and by interactions of the NH2 or NH3+ group with the solvent. These factors are assessed by comparison of the 13C and 15N dipolar relaxation times as a function of para‐substitution on the aryl ring. In the anilines (solvent CDCl3), electron withdrawal brings about faster relative motion of the amine side‐chain, contrary to expectation from consideration of CN rotation but in agreement with the effects from nitrogen inversion. The 15N dipolar relaxation time correlates with the Hammett σp. For the anilinium ions (solvent Me2SO‐d6), there is no correlation with σp and no qualitative relationship with either CN rotation or N inversion. Nitrogen‐15 relaxation, corrected for overall motion as judged by ring 13C relaxation, correlates with the inductive parameter σI. Electron withdrawal through induction reduces hydrogen bonding and increases side‐chain mobility. For most of the anilines and for all of the anilinium ions, solvent interactions cause the nitrogen side‐chain to be less mobile than the aryl ring. Under these circumstances, the Woessner approach cannot be used to calculate barriers. The hydrogen bond donor properties of the anilines are reduced in the absence of electron‐donating substituents, and the first barriers to NH2 rotation/inversion were calculated by this procedure: aniline in CDCl3 3.5 kcal/mol, p‐chloroaniline in CDCl3 3.4 kcal/mol and p‐nitroaniline in acetone 3.8 kcal/mol.
• Becker, Heinz G. O.; Pfeifer, Dietmar; Radeglia, Reiner, Zeitschrift fur Naturforschung, Teil B: Anorganische Chemie, Organische Chemie, 1983, vol. 38, # 12, p. 1591 - 1597
  作者：Becker, Heinz G. O.、Pfeifer, Dietmar、Radeglia, Reiner

  DOI：——

  日期：——