1-碘-4-[2-[2-(2-甲氧基乙氧基)乙氧基]乙氧基]-2-硝基苯 | 835629-17-9

• 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: 1-碘-4-[2-[2-(2-甲氧基乙氧基)乙氧基]乙氧基]-2-硝基苯
• 英文名称: 1-iodo-4-{2-[2-(2-methoxy-ethoxy)-ethoxy]-ethoxy}-2-nitro-benzene
• 英文别名: 1-Iodo-4-{2-[2-(2-methoxyethoxy)ethoxy]ethoxy}-2-nitrobenzene；1-iodo-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-nitrobenzene
• CAS: 835629-17-9
• 化学式: C₁₃H₁₈INO₆
• 分子量: 411.194
• InChiKey: BDZWWESTKJIIDD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  21
• 可旋转键数：
  10
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.54
• 拓扑面积：
  82.7
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  1-碘-4-[2-[2-(2-甲氧基乙氧基)乙氧基]乙氧基]-2-硝基苯 在 三氯化铁 、 甲烷 、 肼 作用下， 以 甲醇 为溶剂， 反应 2.0h， 以93%的产率得到2-碘-5-[2-[2-(2-甲氧基乙氧基)乙氧基]乙氧基]苯胺
  参考文献：
  名称：

  Solution ¹H NMR Confirmation of Folding in Short o-Phenylene Ethynylene Oligomers

  摘要：

  Oligomers based on an o-phenylene ethynylene (oPE) backbone with polar substituents have been synthesized using Sonogashira methods. Folding of these extremely short oligomers was confirmed via 1D and 2D (NOESY) NMR methods. Utilizing electron-rich and electron-poor phenylene building blocks, variations of these oPE oligomers have been synthesized to determine the folded stability of pi-rich vs pi-poor vs pi-rich pi-poor systems. Slight variations in temperature offer a route, aside from solvent denaturation, to probe the stability of the folded structure. This is the first report of an NMR solution characterization of folding for a PE backbone without hydrogen bonds.

  DOI：

  10.1021/ja053530+
• 作为产物：
  描述：

  三甘醇单甲醚 、 4-碘-3-硝基苯酚 在 偶氮二甲酸二异丙酯 、 三苯基膦 作用下， 以 四氢呋喃 为溶剂， 以95%的产率得到1-碘-4-[2-[2-(2-甲氧基乙氧基)乙氧基]乙氧基]-2-硝基苯
  参考文献：
  名称：

  Solution ¹H NMR Confirmation of Folding in Short o-Phenylene Ethynylene Oligomers

  摘要：

  Oligomers based on an o-phenylene ethynylene (oPE) backbone with polar substituents have been synthesized using Sonogashira methods. Folding of these extremely short oligomers was confirmed via 1D and 2D (NOESY) NMR methods. Utilizing electron-rich and electron-poor phenylene building blocks, variations of these oPE oligomers have been synthesized to determine the folded stability of pi-rich vs pi-poor vs pi-rich pi-poor systems. Slight variations in temperature offer a route, aside from solvent denaturation, to probe the stability of the folded structure. This is the first report of an NMR solution characterization of folding for a PE backbone without hydrogen bonds.

  DOI：

  10.1021/ja053530+

文献信息

• Solution ¹H NMR Confirmation of Folding in Short <i>o</i>-Phenylene Ethynylene Oligomers
  作者：Ticora V. Jones、Morris M. Slutsky、Roberto Laos、Tom F. A. de Greef、Gregory N. Tew

  DOI：10.1021/ja053530+

  日期：2005.12.1

  Oligomers based on an o-phenylene ethynylene (oPE) backbone with polar substituents have been synthesized using Sonogashira methods. Folding of these extremely short oligomers was confirmed via 1D and 2D (NOESY) NMR methods. Utilizing electron-rich and electron-poor phenylene building blocks, variations of these oPE oligomers have been synthesized to determine the folded stability of pi-rich vs pi-poor vs pi-rich pi-poor systems. Slight variations in temperature offer a route, aside from solvent denaturation, to probe the stability of the folded structure. This is the first report of an NMR solution characterization of folding for a PE backbone without hydrogen bonds.