4-(2',2',4'-trimethyl-3'-pentoxy)-1,3-diiminoisoindoline | 144601-83-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异吲哚及其衍生物
• 英文名称: 4-(2',2',4'-trimethyl-3'-pentoxy)-1,3-diiminoisoindoline
• 英文别名: 5-(2,2,4-trimethyl-3-pentoxy)-1,3-diiminoisoindole；1-Imino-4-[(2,2,4-trimethylpentan-3-yl)oxy]-1H-isoindol-3-amine；3-imino-7-(2,2,4-trimethylpentan-3-yloxy)isoindol-1-amine
• CAS: 144601-83-2
• 化学式: C₁₆H₂₃N₃O
• 分子量: 273.378
• InChiKey: IGWNQKZFDZXQDJ-UHFFFAOYSA-N

物化性质

• 沸点：
  406.5±47.0 °C(Predicted)
• 密度：
  1.14±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  20
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  71.5
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  4-(2',2',4'-trimethyl-3'-pentoxy)-1,3-diiminoisoindoline 、 1,1,3-三氯异吲哚 在 三乙胺 、 nickel dichloride 、 sodium methylate 、 对苯二酚 作用下， 以 四氢呋喃 为溶剂， 反应 26.0h， 以22.8%的产率得到1,15-bis-(2',2',4'-trimethyl-3'-pentoxy)phthalocyanine
  参考文献：
  名称：

  1,15-Bis-(2′,2′,4′-trimethyl-3′-pentoxy)phthalocyanine, a trans-form nonperipheral di-substituted phthalocyanine synthesized by the ‘cross condensation’ method

  摘要：

  The crystal structure of 1, 15-bis-(2',2',4'-trimethyl-3'-pentoxy)phthalocyanine was determined what confirmed the 'cross condensation' method for the ABAB type phthalocyanine and the trans-form arrangement of the two substituents suggested that the alkoxy group also affected the condensation mechanism. (c) 2006 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jorganchem.2006.08.066
• 作为产物：
  描述：

  3-(2,2,4-trimethyl-3-pentoxy)phthalonitrile 在 氨 、 sodium 作用下， 以 甲醇 为溶剂， 反应 6.0h， 以63%的产率得到4-(2',2',4'-trimethyl-3'-pentoxy)-1,3-diiminoisoindoline
  参考文献：
  名称：

  Effect of non-peripheral alkyloxy substituents on the structure and spectroscopic properties of metal-free phthalocyanines

  摘要：

  Four non-peripheral alkyloxy substituted metal-free phthalocyanines have been synthesized and characterized with X-ray crystal structure, IR, UV-vis and H-1 NMR. It is found that the center caves of Pc skeletons were expanded but their ring currents were reduced by the introduction of alkyloxy substituents on the non-peripheral positions. (c) 2006 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2006.10.042

文献信息

• 1,15-Bis-(2′,2′,4′-trimethyl-3′-pentoxy)phthalocyanine, a trans-form nonperipheral di-substituted phthalocyanine synthesized by the ‘cross condensation’ method
  作者：Jun-Dong Wang、Mei-Jin Lin、Shao-Feng Wu、Yun Lin

  DOI：10.1016/j.jorganchem.2006.08.066

  日期：2006.11

  The crystal structure of 1, 15-bis-(2',2',4'-trimethyl-3'-pentoxy)phthalocyanine was determined what confirmed the 'cross condensation' method for the ABAB type phthalocyanine and the trans-form arrangement of the two substituents suggested that the alkoxy group also affected the condensation mechanism. (c) 2006 Elsevier B.V. All rights reserved.
• Effect of non-peripheral alkyloxy substituents on the structure and spectroscopic properties of metal-free phthalocyanines
  作者：Mei-Jin Lin、Jun-Dong Wang

  DOI：10.1016/j.molstruc.2006.10.042

  日期：2007.6

  Four non-peripheral alkyloxy substituted metal-free phthalocyanines have been synthesized and characterized with X-ray crystal structure, IR, UV-vis and H-1 NMR. It is found that the center caves of Pc skeletons were expanded but their ring currents were reduced by the introduction of alkyloxy substituents on the non-peripheral positions. (c) 2006 Elsevier B.V. All rights reserved.