trans-α-phenyl-β-4-trimethylammoniophenylacrylonitrile iodide | 34277-10-6

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二苯乙烯类
• 英文名称: trans-α-phenyl-β-4-trimethylammoniophenylacrylonitrile iodide
• 英文别名: tri-N-methyl-4-(2t-phenyl-2c-cyano-r-vinyl)-anilinium; iodide；Tri-N-methyl-4-(2t-phenyl-2c-cyan-r-vinyl)-anilinium; Jodid
• CAS: 34277-10-6
• 化学式: C₁₈H₁₉N₂*I
• 分子量: 390.267
• InChiKey: KPXRJEXOPXKXQI-IWSIBTJSSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  0.95
• 重原子数：
  21.0
• 可旋转键数：
  3.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  23.79
• 氢给体数：
  0.0
• 氢受体数：
  1.0

反应信息

• 作为产物：
  描述：

  对二甲氨基苯甲醛 在 sodium ethanolate 作用下， 以 乙醇 、 苯 为溶剂， 反应 506.0h， 生成 trans-α-phenyl-β-4-trimethylammoniophenylacrylonitrile iodide
  参考文献：
  名称：

  On the validity of the constants of ionic substituents. Substituent effects on the cyano stretching frequencies and intensities of trans-α-phenyl-β-arylacrylonitriles

  摘要：

  Fourier-transform IR frequencies v(C drop N) and integrated intensities A(C drop N) of the cyano groups of a series of trans-alpha-phenyl-beta-arylacrylonitriles (51 compounds) have been measured. Both v(C drop N) and the square roots of A(C drop N) of the neutral m- and p-substituted compounds (34 examples) have been found to correlate satisfactorily with sigma(+) substituent constants, as well as according to the equation of Yukawa-Tsuno. Diortho-substituted compounds deviate strongly from the correlation lines because of the steric ortho-effects mainly. sigma(+) (and other) constants of ionic substituents (seven examples) have proved satisfactorily valid in the series studied. The transmission coefficient of the C=C double bond in the series has been estimated to be 0.7.

  DOI：

  10.1016/0584-8539(95)01438-z

文献信息

• Über p-Dimethylamino-benzal-ketone II. Zur Kenntnis der auxochromen Gruppen
  作者：H. Rupe、August Collin、Walter Sigg

  DOI：10.1002/hlca.19310140618

  日期：1931.12.1