nitrobenzene;trichloroalumane | 364729-61-3

• 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: nitrobenzene;trichloroalumane
• CAS: 364729-61-3
• 化学式: C₁₂H₁₀AlCl₃N₂O₄
• 分子量: 379.563
• InChiKey: ZNFWVIYNINSVPQ-UHFFFAOYSA-K

计算性质

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

• 作为产物：
  描述：

  三氯化铝 、 硝基苯 在 decane 作用下， 生成 nitro-benzene; compound with aluminium chloride 、 nitrobenzene;trichloroalumane 、
  参考文献：
  名称：

  摘要：

  Low-temperature IR spectroscopy was used to study intermolecular interactions in the aluminium chloride-nitrobenzene system. The 1 : 1, 2 : 1, and I : 2 molecular complexes of aluminium chloride with nitrobenzene were discovered. The spectral parameters were found to correlate with the structure of the complexes and their thermal stability. Above 170 K, the 1 : 2 complexes become unstable and self-ionize to give particles with the general formula [AlCl2(RNO2)(m)]+AlCl4-. The quantum-chemical calculations carried out at the HF/6-31G level confirm the existence of three types of molecular complexes of 1 : 1, 2 : 1, and 1 : 2 composition. The structure of the title complexes was proposed on the basis of spectral parameters and calculation results.

  DOI：

  10.1023/a:1011381330763