1,4-bis(4-nitrobenzoyloxymethyl)benzene | 1262524-08-2

• 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: 1,4-bis(4-nitrobenzoyloxymethyl)benzene
• 英文别名: 1,4-Bis(4-nitrobenzoyloxymethyl)benzene；[4-[(4-nitrobenzoyl)oxymethyl]phenyl]methyl 4-nitrobenzoate
• CAS: 1262524-08-2
• 化学式: C₂₂H₁₆N₂O₈
• 分子量: 436.378
• InChiKey: KSQRFVBCJQXGIY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  32
• 可旋转键数：
  8
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.09
• 拓扑面积：
  144
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  1,4-bis(4-nitrobenzoyloxymethyl)benzene 在 一水合肼 作用下， 以 乙醇 为溶剂， 反应 1.0h， 生成 4-硝基苯酰肼
  参考文献：
  名称：

  Crystal and Molecular Structure of 4-Aminobenzohydrazide

  摘要：

  4-aminobenzohydrazide 分子基本上是平面的，几何参数符合文献先例。超分子 N-H-O 和 N-H-N 相互作用将 4-氨基苯甲酰肼分子连接成一个三维网络。较弱的 N-H-N 和 N-H-π 相互作用巩固了这种结构。该化合物在单斜空间群 P21/n 中结晶，a = 5.411(2) Å，b = 14.000(6) Å，c = 9.894(4) Å，β = 103.917(7)º，Z = 4。超分子 N-H-O 和 N-H-N 相互作用将 4-aminobenzohydrazide 分子连接成一个三维网络，并通过较弱的 N-H-N 和 N-H-π 相互作用加以稳定。

  DOI：

  10.1007/s10870-009-9667-0

文献信息

• Crystal and Molecular Structure of 4-Aminobenzohydrazide
  作者：Ali Haider、Zareen Akhter、Humaira Masood Siddiqi、Edward R. T. Tiekink

  DOI：10.1007/s10870-009-9667-0

  日期：2010.5

  The molecule of 4-aminobenzohydrazide is essentially planar and geometric parameters conform to literature precedents. Supramolecular N–H···O and N–H···N interactions combine to link molecules of 4-aminobenzohydrazide into a three-dimensional network. Weaker N–H···N and N–H···π interactions consolidate the structure. The compound crystallizes in the monoclinic space group P21/n with a = 5.411(2) Å, b = 14.000(6) Å, c = 9.894(4) Å, β = 103.917(7)º, and Z = 4. Supramolecular N–H···O and N–H···N interactions combine to link molecules of 4-aminobenzohydrazide into a three-dimensional network that is stabilized by weaker N–H···N and N–H···π interactions.

  4-aminobenzohydrazide 分子基本上是平面的，几何参数符合文献先例。超分子 N-H-O 和 N-H-N 相互作用将 4-氨基苯甲酰肼分子连接成一个三维网络。较弱的 N-H-N 和 N-H-π 相互作用巩固了这种结构。该化合物在单斜空间群 P21/n 中结晶，a = 5.411(2) Å，b = 14.000(6) Å，c = 9.894(4) Å，β = 103.917(7)º，Z = 4。超分子 N-H-O 和 N-H-N 相互作用将 4-aminobenzohydrazide 分子连接成一个三维网络，并通过较弱的 N-H-N 和 N-H-π 相互作用加以稳定。
• Conformational, structural, vibrational and quantum chemical analysis on 4-aminobenzohydrazide and 4-hydroxybenzohydrazide – A comparative study
  作者：V. Arjunan、A. Jayaprakash、K. Carthigayan、S. Periandy、S. Mohan

  DOI：10.1016/j.saa.2013.01.076

  日期：2013.5

  Experimental and theoretical quantum chemical studies were carried out on 4-hydroxybenzohydrazide (4HBH) and 4-aminobenzohydrazide (4ABH) using FTIR and FT-Raman spectral data. The structural characteristics and vibrational spectroscopic analysis were carried performed by quantum chemical methods with the hybrid exchange-correlation functional B3LYP using 6-31G**, 6-311++G** and aug-cc-pVDZ basis sets. The most stable conformer of the title compounds have been determined from the analysis of potential energy surface. The stable molecular geometries, electronic and thermodynamic parameters, IR intensities, harmonic vibrational frequencies, depolarisation ratio and Raman intensities have been computed. Molecular electrostatic potential and frontier molecular orbitals were constructed to understand the electronic properties. The potential energy distributions (PEDs) were calculated to explain the mixing of fundamental modes. The theoretical geometrical parameters and the fundamental frequencies were compared with the experimental. The interactions of hydroxy and amino group substitutions on the characteristic vibrations of the ring and hydrazide group have been analysed. (c) 2013 Elsevier B.V. All rights reserved.