1,5-di-tert-butyl-2,3-dicyanobenzene | 36360-48-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 1,5-di-tert-butyl-2,3-dicyanobenzene
• 英文别名: 3,5-Ditert-butylbenzene-1,2-dicarbonitrile
• CAS: 36360-48-2
• 化学式: C₁₆H₂₀N₂
• 分子量: 240.348
• InChiKey: CDFSCMLMWLINIG-UHFFFAOYSA-N

物化性质

• 沸点：
  358.3±42.0 °C(Predicted)
• 密度：
  0.99±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.7
• 重原子数：
  18
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  47.6
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  1,5-di-tert-butyl-2,3-dicyanobenzene 、 6,7-Dicyano-1,4-dihydro-1,4-epoxynaphthalene 在 Li-Octanolat 作用下， 以 四氢呋喃 为溶剂， 反应 36.0h， 生成 、 、 、
  参考文献：
  名称：

  Synthesis, Separation and Characterization of the Structural Isomers of Octa-tert-Butylphthalocyanines and Dienophilic Phthalocyanine Derivatives

  摘要：

  AbstractOcta‐tert‐butylphthalocyanina‐tonickel(II) (4) was synthesized from 3,5‐di‐tert‐butylphthalonitrile (1) and nickel acetate. A nonstatistical mixture of the four structural isomers 4a–d was obtained. The isolation of the structural isomers 4a–d by preparative HPLC (MPLC) allowed their unequivocal identification and characterization by spectroscopic techniques. Moreover, a new family of tert‐butyl‐substituted phthalocya‐nines 6–10 containing dienophilic functionalities were prepared by condensation of 3,5‐di‐tert‐butylphthalonitrile (1) with 6,7–dicyano‐1,4‐epoxy‐1,4‐dihydronaphthalene (5). The separation of the phthalocyanines 6–10 and of some of their structural isomers was accomplished by normal column chromatography. The structural isomers were characterized by spectroscopic methods in terms of their symmetry.

  DOI：

  10.1002/chem.19970030710
• 作为产物：
  描述：

  1-Amino-2-brom-3,5-di-tert-butylbenzol 在 硫酸 、 碳酸氢钠 、 copper(II) sulfate 、 sodium nitrite 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 27.25h， 生成 1,5-di-tert-butyl-2,3-dicyanobenzene
  参考文献：
  名称：

  Synthesis, Separation and Characterization of the Structural Isomers of Octa-tert-Butylphthalocyanines and Dienophilic Phthalocyanine Derivatives

  摘要：

  AbstractOcta‐tert‐butylphthalocyanina‐tonickel(II) (4) was synthesized from 3,5‐di‐tert‐butylphthalonitrile (1) and nickel acetate. A nonstatistical mixture of the four structural isomers 4a–d was obtained. The isolation of the structural isomers 4a–d by preparative HPLC (MPLC) allowed their unequivocal identification and characterization by spectroscopic techniques. Moreover, a new family of tert‐butyl‐substituted phthalocya‐nines 6–10 containing dienophilic functionalities were prepared by condensation of 3,5‐di‐tert‐butylphthalonitrile (1) with 6,7–dicyano‐1,4‐epoxy‐1,4‐dihydronaphthalene (5). The separation of the phthalocyanines 6–10 and of some of their structural isomers was accomplished by normal column chromatography. The structural isomers were characterized by spectroscopic methods in terms of their symmetry.

  DOI：

  10.1002/chem.19970030710

文献信息

• Homolytic Base-Promoted Aromatic Alkylations by Alkylmercury Halides¹
  作者：Glen A. Russell、Ping Chen、Byeong Hyo Kim、Ragine Rajaratnam

  DOI：10.1021/ja971809n

  日期：1997.9.1

  Electron transfer chain reactions leading to substitution in electronegatively substituted benzene derivatives can be observed with alkylmercury halides in the presence of proton acceptors such as ...

  在质子受体的存在下，可以用烷基汞卤化物观察到导致电负性取代的苯衍生物取代的电子转移链反应，例如……
• Synthesis, Separation and Characterization of the Structural Isomers of Octa-tert-Butylphthalocyanines and Dienophilic Phthalocyanine Derivatives
  作者：Salomé Rodríguez-Morgade、Michael Hanack

  DOI：10.1002/chem.19970030710

  日期：1997.7

  AbstractOcta‐tert‐butylphthalocyanina‐tonickel(II) (4) was synthesized from 3,5‐di‐tert‐butylphthalonitrile (1) and nickel acetate. A nonstatistical mixture of the four structural isomers 4a–d was obtained. The isolation of the structural isomers 4a–d by preparative HPLC (MPLC) allowed their unequivocal identification and characterization by spectroscopic techniques. Moreover, a new family of tert‐butyl‐substituted phthalocya‐nines 6–10 containing dienophilic functionalities were prepared by condensation of 3,5‐di‐tert‐butylphthalonitrile (1) with 6,7–dicyano‐1,4‐epoxy‐1,4‐dihydronaphthalene (5). The separation of the phthalocyanines 6–10 and of some of their structural isomers was accomplished by normal column chromatography. The structural isomers were characterized by spectroscopic methods in terms of their symmetry.