3,3'-di(2-ethylhexyloxy)-4,4'-dimethoxyphenyl | 769954-13-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 3,3'-di(2-ethylhexyloxy)-4,4'-dimethoxyphenyl
• 英文别名: 2-(2-ethylhexoxy)-4-[3-(2-ethylhexoxy)-4-methoxyphenyl]-1-methoxybenzene
• CAS: 769954-13-4
• 化学式: C₃₀H₄₆O₄
• 分子量: 470.693
• InChiKey: MRLLXFCPHGSXEC-UHFFFAOYSA-N

物化性质

• 沸点：
  544.3±50.0 °C(Predicted)
• 密度：
  0.975±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  8.56
• 重原子数：
  34.0
• 可旋转键数：
  17.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  36.92
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  3,3'-di(2-ethylhexyloxy)-4,4'-dimethoxyphenyl 在 ammonium cerium(IV) nitrate 、 三氯化铁 作用下， 以 四氢呋喃 、 氯仿 、 水 为溶剂， 反应 7.0h， 生成 6,10-dimethoxy-7,11-bis(2-ethylhexyloxy)triphenylene-1,4-dione
  参考文献：
  名称：

  Synthesis and Characterization of Triphenylene-Dione Half-Disc Mesogens

  摘要：

  Novel half-disc mesogens of general structure 6,7,10,11-tetrakis(alkoxy)triphenylene-1,4-dione were synthesized and their phases characterized by polarized microscopy, differential scanning calorimetry and X-ray diffraction. These compounds were found to form hexagonal columnar mesophases upon heating, despite their half-disc molecular shapes. X-ray diffraction suggests that within the mesophases a dimeric mesogenic subunit exists, driven by dipolar forces, in which the molecules are oriented antiparallel to one another. Such a dimer is approximately disc-shaped, and may explain the formation of columnar phases by these half-disc molecules.

  DOI：

  10.1080/15421400490435396
• 作为产物：
  描述：

  2-(2-ethylhexyloxy)-4-iodo-1-methoxybenzene 在 palladium on activated charcoal 锌 作用下， 以 水 、 丙酮 为溶剂， 反应 48.0h， 以86%的产率得到3,3'-di(2-ethylhexyloxy)-4,4'-dimethoxyphenyl
  参考文献：
  名称：

  Synthesis and Characterization of Triphenylene-Dione Half-Disc Mesogens

  摘要：

  Novel half-disc mesogens of general structure 6,7,10,11-tetrakis(alkoxy)triphenylene-1,4-dione were synthesized and their phases characterized by polarized microscopy, differential scanning calorimetry and X-ray diffraction. These compounds were found to form hexagonal columnar mesophases upon heating, despite their half-disc molecular shapes. X-ray diffraction suggests that within the mesophases a dimeric mesogenic subunit exists, driven by dipolar forces, in which the molecules are oriented antiparallel to one another. Such a dimer is approximately disc-shaped, and may explain the formation of columnar phases by these half-disc molecules.

  DOI：

  10.1080/15421400490435396