2-(3-methacryloxy-4-methoxyphenyl)-1,1-dicyanoethylene

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚酯
• 英文名称: 2-(3-methacryloxy-4-methoxyphenyl)-1,1-dicyanoethylene
• 英文别名: [5-(2,2-Dicyanoethenyl)-2-methoxyphenyl] 2-methylprop-2-enoate；[5-(2,2-dicyanoethenyl)-2-methoxyphenyl] 2-methylprop-2-enoate
• 化学式: C₁₅H₁₂N₂O₃
• 分子量: 268.272
• InChiKey: BMEGOHLHNYZUDK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  20
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.13
• 拓扑面积：
  83.1
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  异香兰素 在 三乙胺 作用下， 以 乙醇 、 N,N-二甲基甲酰胺 为溶剂， 生成 2-(3-methacryloxy-4-methoxyphenyl)-1,1-dicyanoethylene
  参考文献：
  名称：

  Structural characterization of monomers for non-linear optical polymers. X-ray analysis and molecular mechanics calculations of 2-(4-methacryloxy-3-methoxyphenyl)-1,1-dicyanoethylene, 2-(3-methacryloxy-4-methoxyphenyl)-1,1-dicyanoethylene, and 2-(2-methacryloxy-3-methoxyphenyl)-1,1-dicyanoethylene

  摘要：

  The results of molecular mechanics calculations, hyperpolarizabilities calculations, synthesis, and X-ray analysis of three monomers for non-linear optical polymers are presented. All monomers are derivatives of dicyanovinylbenzene with methoxy and methacryloxy substituents in different positions (full isomers): 2-(4-methacryloxy-3-methoxyphenyl)-1,1-dicyanoethylene 6a, 2-(3-methacryloxy-4-methoxyphenyl)-1,1-dicyanoethylene 6b, and 2-(2-methacryloxy-3-methoxyphenyl)-1,1-dicyanoethylene 6c. On the basis of structural results for molecules 6a-c and calculations of molecular hyperpolarizability, monomer 6a was found to be the most prospective candidate for NLO polymer preparation. (C) 2000 Elsevier Science B.V. All rights reserved.

  DOI：

  10.1016/s0022-2860(99)00417-2

文献信息

• Structural characterization of monomers for non-linear optical polymers. X-ray analysis and molecular mechanics calculations of 2-(4-methacryloxy-3-methoxyphenyl)-1,1-dicyanoethylene, 2-(3-methacryloxy-4-methoxyphenyl)-1,1-dicyanoethylene, and 2-(2-methacryloxy-3-methoxyphenyl)-1,1-dicyanoethylene
  作者：V.N. Nesterov、X. Deng、T.V. Timofeeva、M.Yu. Antipin、R.D. Clark、D.O. Frazier、B. Penn

  DOI：10.1016/s0022-2860(99)00417-2

  日期：2000.5

  The results of molecular mechanics calculations, hyperpolarizabilities calculations, synthesis, and X-ray analysis of three monomers for non-linear optical polymers are presented. All monomers are derivatives of dicyanovinylbenzene with methoxy and methacryloxy substituents in different positions (full isomers): 2-(4-methacryloxy-3-methoxyphenyl)-1,1-dicyanoethylene 6a, 2-(3-methacryloxy-4-methoxyphenyl)-1,1-dicyanoethylene 6b, and 2-(2-methacryloxy-3-methoxyphenyl)-1,1-dicyanoethylene 6c. On the basis of structural results for molecules 6a-c and calculations of molecular hyperpolarizability, monomer 6a was found to be the most prospective candidate for NLO polymer preparation. (C) 2000 Elsevier Science B.V. All rights reserved.