4-(1H-naphtho[2,3-d]imidazol-1-yl)benzoic acid | 1430334-87-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• 英文名称: 4-(1H-naphtho[2,3-d]imidazol-1-yl)benzoic acid
• 英文别名: 4-Benzo[f]benzimidazol-3-ylbenzoic acid
• CAS: 1430334-87-4
• 化学式: C₁₈H₁₂N₂O₂
• 分子量: 288.305
• InChiKey: JVSVCWIXLWNBIJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  22
• 可旋转键数：
  2
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  55.1
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  甲醇 、 4-(1H-naphtho[2,3-d]imidazol-1-yl)benzoic acid 、 zinc(II) nitrate hexahydrate 以 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 48.0h， 生成
  参考文献：
  名称：

  Tunable Anisotropic Thermal Expansion of a Porous Zinc(II) Metal–Organic Framework

  摘要：

  A novel three-dimensional metal organic framework (MOF) that displays. anisotropic thermal expansion has been prepared and characterized by single-crystal X-ray diffraction (SCD) and thermal analysis. The as-prepared MOF has one-dimensional channels containing guest molecules that can be removed and/or exchanged for other guest molecules in a single crystal to single-crystal fashion. When the original guest molecules are replaced there is a noticeable effect on the host mechanics, altering the thermal expansion properties of the material. This study of the thermal expansion coefficients of different inclusion complexes of the host MOF involved systematic alteration of guest size, i.e., methanol, ethanol, n-propanol, and isopropanol, showing that fine control over the thermal expansion coefficients can be achieved and that the coefficients can be correlated with the size of the guest. As a proof of concept, this study demonstrates the realizable principle that a single-crystal material with an exchangeable guest component (as opposed to a composite) may be used to achieve a tunable thermal expansion coefficient. In addition, this study demonstrates that greater variance in the absolute dimensions of a crystal can be achieved when one has two variables that affect it, i.e., the host guest interactions and temperature.

  DOI：

  10.1021/ja401671p
• 作为产物：
  描述：

  4-(1H-naphtho[2,3-d]imidazol-1-yl)benzoic acid hydrochloride 在 碳酸氢钠 作用下， 以 水 为溶剂， 反应 0.5h， 以803 mg的产率得到4-(1H-naphtho[2,3-d]imidazol-1-yl)benzoic acid
  参考文献：
  名称：

  Tunable Anisotropic Thermal Expansion of a Porous Zinc(II) Metal–Organic Framework

  摘要：

  A novel three-dimensional metal organic framework (MOF) that displays. anisotropic thermal expansion has been prepared and characterized by single-crystal X-ray diffraction (SCD) and thermal analysis. The as-prepared MOF has one-dimensional channels containing guest molecules that can be removed and/or exchanged for other guest molecules in a single crystal to single-crystal fashion. When the original guest molecules are replaced there is a noticeable effect on the host mechanics, altering the thermal expansion properties of the material. This study of the thermal expansion coefficients of different inclusion complexes of the host MOF involved systematic alteration of guest size, i.e., methanol, ethanol, n-propanol, and isopropanol, showing that fine control over the thermal expansion coefficients can be achieved and that the coefficients can be correlated with the size of the guest. As a proof of concept, this study demonstrates the realizable principle that a single-crystal material with an exchangeable guest component (as opposed to a composite) may be used to achieve a tunable thermal expansion coefficient. In addition, this study demonstrates that greater variance in the absolute dimensions of a crystal can be achieved when one has two variables that affect it, i.e., the host guest interactions and temperature.

  DOI：

  10.1021/ja401671p