三(5-硝基-2-戊氧基-3-甲基苯基)甲烷 | 862851-04-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 三苯基化合物
• 中文名称: 三(5-硝基-2-戊氧基-3-甲基苯基)甲烷
• 英文名称: tris(5-nitro-2-pentoxy-3-methylphenyl)methane
• 英文别名: 1-[Bis(3-methyl-5-nitro-2-pentoxyphenyl)methyl]-3-methyl-5-nitro-2-pentoxybenzene
• CAS: 862851-04-5
• 化学式: C₃₇H₄₉N₃O₉
• 分子量: 679.811
• InChiKey: JLWVCOCDUVTFMO-UHFFFAOYSA-N

物化性质

• 熔点：
  167-169 °C(Solv: chloroform (67-66-3); methanol (67-56-1))
• 沸点：
  780.7±60.0 °C(Predicted)
• 密度：
  1.157±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  11.2
• 重原子数：
  49
• 可旋转键数：
  18
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.51
• 拓扑面积：
  165
• 氢给体数：
  0
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  三(5-硝基-2-戊氧基-3-甲基苯基)甲烷 在 镍 氢气 、 三乙胺 作用下， 以 四氢呋喃 、 乙醇 、 氯仿 为溶剂， 反应 36.0h， 生成 tris(5-diphenylphosphorylacetamido-2-pentoxy-3-methylphenyl)methane
  参考文献：
  名称：

  Carbamoylmethylphosphinoxide Derivatives Based on the Triphenylmethane Skeleton. Synthesis and Extraction Properties

  摘要：

  Two different strategies were used to synthesize tri(2-alkoxy-5-nitrophenyl)methanes 6a,b. The X-ray structures of 6a and its precursor 5 show the molecules in a conformation with a syn-orientation of the nitro and alkoxy groups. Hydrogenation and acylation by the appropriate active ester gave the corresponding tri-CMPO derivatives 4a,b. Their ability to complex lanthanide ions was studied by NMR spectroscopy and by nuclear magnetic relaxation dispersion and further characterized by quantum mechanical calculations. Extraction experiments from acidic solution to dichloromethane reveal a reasonable selectivity of Am(III) over Eu(III), but in contrast to similar tetra-CMPOs derivatives of calix[4]arenes the distribution coefficients strongly decrease with increasing concentration of HNO3.

  DOI：

  10.1021/jo050717a
• 作为产物：
  描述：

  2-羟基-4-甲基苯甲醛 在 硫酸 、 硝酸 、 potassium carbonate 、 溶剂黄146 作用下， 以 二氯甲烷 、 乙腈 为溶剂， 反应 148.0h， 生成 三(5-硝基-2-戊氧基-3-甲基苯基)甲烷
  参考文献：
  名称：

  Carbamoylmethylphosphinoxide Derivatives Based on the Triphenylmethane Skeleton. Synthesis and Extraction Properties

  摘要：

  Two different strategies were used to synthesize tri(2-alkoxy-5-nitrophenyl)methanes 6a,b. The X-ray structures of 6a and its precursor 5 show the molecules in a conformation with a syn-orientation of the nitro and alkoxy groups. Hydrogenation and acylation by the appropriate active ester gave the corresponding tri-CMPO derivatives 4a,b. Their ability to complex lanthanide ions was studied by NMR spectroscopy and by nuclear magnetic relaxation dispersion and further characterized by quantum mechanical calculations. Extraction experiments from acidic solution to dichloromethane reveal a reasonable selectivity of Am(III) over Eu(III), but in contrast to similar tetra-CMPOs derivatives of calix[4]arenes the distribution coefficients strongly decrease with increasing concentration of HNO3.

  DOI：

  10.1021/jo050717a

文献信息

• Carbamoylmethylphosphinoxide Derivatives Based on the Triphenylmethane Skeleton. Synthesis and Extraction Properties
  作者：Valentyn Rudzevich、Dieter Schollmeyer、Damien Braekers、Jean F. Desreux、Romain Diss、Georges Wipff、Volker Böhmer

  DOI：10.1021/jo050717a

  日期：2005.7.1

  Two different strategies were used to synthesize tri(2-alkoxy-5-nitrophenyl)methanes 6a,b. The X-ray structures of 6a and its precursor 5 show the molecules in a conformation with a syn-orientation of the nitro and alkoxy groups. Hydrogenation and acylation by the appropriate active ester gave the corresponding tri-CMPO derivatives 4a,b. Their ability to complex lanthanide ions was studied by NMR spectroscopy and by nuclear magnetic relaxation dispersion and further characterized by quantum mechanical calculations. Extraction experiments from acidic solution to dichloromethane reveal a reasonable selectivity of Am(III) over Eu(III), but in contrast to similar tetra-CMPOs derivatives of calix[4]arenes the distribution coefficients strongly decrease with increasing concentration of HNO3.