2-iodo-4-methyl-5-nitrophenol | 81763-64-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 英文名称: 2-iodo-4-methyl-5-nitrophenol
• CAS: 81763-64-6
• 化学式: C₇H₆INO₃
• 分子量: 279.034
• InChiKey: HREULOUGVRPHQQ-UHFFFAOYSA-N

物化性质

• 沸点：
  287.9±40.0 °C(Predicted)
• 密度：
  2.021±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.21
• 重原子数：
  12.0
• 可旋转键数：
  1.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  63.37
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  2-iodo-4-methyl-5-nitrophenol 在 镍 、 铜 、 potassium carbonate 、 肼 作用下， 以 甲醇 、 苯 为溶剂， 反应 7.25h， 生成 4,4'-diamino-2,2'-dimethoxy-5,5'-dimethylbiphenyl
  参考文献：
  名称：

  13C chemical shifts of symmetrically substituted biphenyls: Unambiguous signal assignment for the carbonsortho andpara to an aryl group

  摘要：

  AbstractThe natural abundance 13C NMR spectra of 2,2′‐dimethyl‐, 2,2′‐dimethoxy‐ and 2,2′‐dihydroxybiphenyls, and a series of 2,2′‐dimethoxy‐5,5′‐disubstituted biphenyls were recorded. Unambiguous signal assignments of the carbons ortho and para to an aryl ring in biphenyls were made by selective deuteration and/or the graphical method for 1H single frequency off‐resonance decoupled spectra. Contrary to the reported assignments, it was shown that the signal for C‐6 in 2,2′‐dimethylbiphenyl clearly appears at lower field than that for C‐4. The signals for the ortho carbons (C‐6) of 2,2′‐dimethoxy‐5,5′‐disubstituted biphenyls generally appeared at lower fields than those for the para carbons (C‐4). The validity of applying deuterium isotope shifts to the assignments of 13C chemical shifts of di‐ and tetra‐substituted biphenyls is also discussed.

  DOI：

  10.1002/mrc.1270170406
• 作为产物：
  描述：

  2-碘-4-甲基-4-甲基苯基硫酸苯酯 在 氢氧化钾 、 硝酸 、 乙酸酐 作用下， 以 乙醇 为溶剂， 反应 2.5h， 生成 2-iodo-4-methyl-5-nitrophenol
  参考文献：
  名称：

  13C chemical shifts of symmetrically substituted biphenyls: Unambiguous signal assignment for the carbonsortho andpara to an aryl group

  摘要：

  AbstractThe natural abundance 13C NMR spectra of 2,2′‐dimethyl‐, 2,2′‐dimethoxy‐ and 2,2′‐dihydroxybiphenyls, and a series of 2,2′‐dimethoxy‐5,5′‐disubstituted biphenyls were recorded. Unambiguous signal assignments of the carbons ortho and para to an aryl ring in biphenyls were made by selective deuteration and/or the graphical method for 1H single frequency off‐resonance decoupled spectra. Contrary to the reported assignments, it was shown that the signal for C‐6 in 2,2′‐dimethylbiphenyl clearly appears at lower field than that for C‐4. The signals for the ortho carbons (C‐6) of 2,2′‐dimethoxy‐5,5′‐disubstituted biphenyls generally appeared at lower fields than those for the para carbons (C‐4). The validity of applying deuterium isotope shifts to the assignments of 13C chemical shifts of di‐ and tetra‐substituted biphenyls is also discussed.

  DOI：

  10.1002/mrc.1270170406