4-(3,7-二甲基辛氧基)苯硼酸 | 209673-75-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 中文名称: 4-(3,7-二甲基辛氧基)苯硼酸
• 英文名称: (4-((3,7-dimethyloctyl)oxy)phenyl)-boronic acid
• 英文别名: 4-(3,7-Dimethyloctyloxy)benzeneboronic acid；[4-(3,7-dimethyloctoxy)phenyl]boronic acid
• CAS: 209673-75-6
• 化学式: C₁₆H₂₇BO₃
• 分子量: 278.2
• InChiKey: GVOMHDGKWIWKBD-UHFFFAOYSA-N

物化性质

• 沸点：
  411.2±47.0 °C(Predicted)
• 密度：
  1.00±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  20
• 可旋转键数：
  9
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  49.7
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  4-(3,7-二甲基辛氧基)苯硼酸 、 4,8-dibromo-2,6-diethylbenzo[1,2-d:4,5-d']bis(oxazole) 在 (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride 、 四丁基溴化铵 、 potassium carbonate 作用下， 以 水 、 甲苯 为溶剂， 反应 36.0h， 以79%的产率得到4,8-bis(4-((3,7-dimethyloctyl)oxy)phenyl)-2,6-diethylbenzo-[1,2-d;4,5-d′]bis(oxazole)
  参考文献：
  名称：

  Influence of Conjugation Axis on the Optical and Electronic Properties of Aryl-Substituted Benzobisoxazoles

  摘要：

  Six different 2,6-diethyl-4,8-diarylbenzo[1,2-d:4,5-d']bis(oxazoles) and four different 2,4,6,8-tetraarylbenzobisoxazoles were synthesized in two steps: a Lewis acid catalyzed orthoester cyclization followed by a Suzuki or Stille cross-coupling with various arenes. The influence of aryl group substitution and/or conjugation axis variation on the optical and electronic properties of these benzobis(oxazole) (BBO) compounds was evaluated Structural modifications could be used to alter the HOMO, LUMO, and band gap over a range of 1.0, 0.5, and 0.5 eV, respectively. However, depending on the location and identity of the substituent, the HOMO level Can be altered without significantly impacting the LUMO level. This is supported by the calculated frontier molecular orbitals. Our results indicate that the FMOs and band gaps of benzobisoxazoles can be readily modified either jointly or individually.

  DOI：

  10.1021/jo4007927
• 作为产物：
  描述：

  二甲基-1-辛醇 在 正丁基锂 、 硫酸 、 氢溴酸 、 四丁基硫酸氢铵 、 potassium carbonate 作用下， 以 四氢呋喃 、 正己烷 、 水 、 丁酮 为溶剂， 生成 4-(3,7-二甲基辛氧基)苯硼酸
  参考文献：
  名称：

  具有不同末端链的新型吡啶基液晶酯

  摘要：

  摘要 本文介绍了末端带有正烷氧基链或 3,7-二甲基辛氧基支化基团的新型吡啶基甲酯的合成、结构和介晶表征。通过偏光显微镜和差示扫描量热法研究了新型吡啶基棒状分子的液晶性质。新化合物在可变的介晶范围内表现出对映性近晶 A 中间相，具体取决于烷氧基链长度和末端支化。手性或外消旋形式的支链末端基团的存在通过保持中间相类型导致介晶范围的急剧增加以及结晶点的降低。

  DOI：

  10.1016/j.molstruc.2019.126930

文献信息

• New pyridine based liquid crystalline esters with different terminal chains
  作者：Gürkan Karanlık、Hale Ocak、Belkız Bilgin Eran

  DOI：10.1016/j.molstruc.2019.126930

  日期：2019.12

  Abstract The synthesis, structural and mesomorphic characterization of new pyridine-based methyl esters carrying a n-alkoxy chain or 3,7-Dimethyloctyloxy branched group at terminal have been presented. The liquid crystalline properties of the new pyridine-based calamitic molecules have been investigated by polarized optical microscopy and differential scanning calorimetry. New compounds exhibit enantiotropic

  摘要 本文介绍了末端带有正烷氧基链或 3,7-二甲基辛氧基支化基团的新型吡啶基甲酯的合成、结构和介晶表征。通过偏光显微镜和差示扫描量热法研究了新型吡啶基棒状分子的液晶性质。新化合物在可变的介晶范围内表现出对映性近晶 A 中间相，具体取决于烷氧基链长度和末端支化。手性或外消旋形式的支链末端基团的存在通过保持中间相类型导致介晶范围的急剧增加以及结晶点的降低。
• Influence of Conjugation Axis on the Optical and Electronic Properties of Aryl-Substituted Benzobisoxazoles
  作者：Brian C. Tlach、Aimée L. Tomlinson、Alden G. Ryno、Dawn D. Knoble、Dana L. Drochner、Kyle J. Krager、Malika Jeffries-EL

  DOI：10.1021/jo4007927

  日期：2013.7.5

  Six different 2,6-diethyl-4,8-diarylbenzo[1,2-d:4,5-d']bis(oxazoles) and four different 2,4,6,8-tetraarylbenzobisoxazoles were synthesized in two steps: a Lewis acid catalyzed orthoester cyclization followed by a Suzuki or Stille cross-coupling with various arenes. The influence of aryl group substitution and/or conjugation axis variation on the optical and electronic properties of these benzobis(oxazole) (BBO) compounds was evaluated Structural modifications could be used to alter the HOMO, LUMO, and band gap over a range of 1.0, 0.5, and 0.5 eV, respectively. However, depending on the location and identity of the substituent, the HOMO level Can be altered without significantly impacting the LUMO level. This is supported by the calculated frontier molecular orbitals. Our results indicate that the FMOs and band gaps of benzobisoxazoles can be readily modified either jointly or individually.