2-(3-Dibenzothiophenyl)-2-propanol | 147791-87-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻吩类
• 英文名称: 2-(3-Dibenzothiophenyl)-2-propanol
• 英文别名: 2-Dibenzothiophen-3-ylpropan-2-ol；2-dibenzothiophen-3-ylpropan-2-ol
• CAS: 147791-87-5
• 化学式: C₁₅H₁₄OS
• 分子量: 242.342
• InChiKey: YTZZWOFDHZYCKZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  17
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  48.5
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  2-(3-Dibenzothiophenyl)-2-propanol 在 silica gel 、 copper(II) sulfate 作用下， 以 四氯乙烯 为溶剂， 反应 0.17h， 以20%的产率得到3-Isopropenyldibenzothiophen
  参考文献：
  名称：

  Boberg, Friedrich; Bruns, Wolfgang; Kaller, Rose, Phosphorus, Sulfur and Silicon and the Related Elements, 1992, vol. 72, # 1-4, p. 33 - 48

  摘要：

  DOI：
• 作为产物：
  描述：

  3-溴二苯并噻吩 、 丙酮 在 正丁基锂 作用下， 生成 2-(3-Dibenzothiophenyl)-2-propanol
  参考文献：
  名称：

  Boberg, Friedrich; Bruns, Wolfgang; Kaller, Rose, Phosphorus, Sulfur and Silicon and the Related Elements, 1992, vol. 72, # 1-4, p. 33 - 48

  摘要：

  DOI：

文献信息

• DIBENZOTHIOPHENE OXIDE COMPOUND, AND PROCESS FOR PRODUCING THE SAME
  申请人：Sekine Chizu

  公开号：US20080139824A1

  公开（公告）日：2008-06-12

  There are disclosed novel compounds, liquid crystal compositions, polymers, optically anisotropic products, and optical or liquid or liquid crystal elements that have large refractive index anisotropy, mix easily with other liquid crystals, have advantageous stability against light, and exhibit absorption at practically short wavelength in the ultraviolet region. The compounds are represented by the formula (1) and have a phenylacetylene structure, wherein difference ΔE in energy of HOMO of parts (1-1), (1-2) and (1-3) calculated by the method of molecular orbitals is not less than 0.3 electronvolt, and the polarizability anisotropy Δα of a molecule represented by the formula (1) calculated in the same way is not lower than 500 A.U.: (A 1 to A 4 : H, F, alkyl or alkoxy group of C1 to C10 optionally substituted with F; P 1 , P 2 ; structure fulfilling the conditions of HOMO energy and polarizability).

  本发明公开了新型化合物、液晶组合物、聚合物、光学各向异性产品和具有大折射率各向异性、易于与其他液晶混合、对光稳定性有优势、在紫外区域实际短波长处表现出吸收的光学或液晶元素。这些化合物由公式（1）表示，具有苯乙炔结构，其中通过分子轨道法计算的部分（1-1）、（1-2）和（1-3）的HOMO能级差ΔE不小于0.3电子伏，公式（1）所代表的分子的极化率各向异性Δα在同样的方法下计算不低于500 A.U.：（A1至A4：C1至C10的氢、氟、烷基或烷氧基，可选地取代为氟；P1、P2：符合HOMO能量和极化率条件的结构）。
• COMPOUND HAVING PHENYLACETYLENE STRUCTURE, LIQUID CRYSTAL COMPOSITION, POLYMER, OPTICALLY ANISOTROPIC PRODUCT, OPTICAL OR LIQUID CRYSTAL ELEMENT, DIBENZOTHIOPHENE COMPOUND, INTERMEDIATE, AND PROCESS FOR PRODUCING THE SAME
  申请人：Sekine Chizu

  公开号：US20070057229A1

  公开（公告）日：2007-03-15

  There are disclosed novel compounds, liquid crystal compositions, polymers, optically anisotropic prodrugs, and optical or liquid crystal elements that have large refractive index anisotropy, mix easily with other liquid crystals, have advantageous stability against light, and exhibit absorption at practically short wavelength in the ultraviolet region. The compounds are represented by the formula (1) and have a phenylacetylene structure, wherein difference ΔE in energy of HOMO of parts (1-1), (1-2) and (1-3) calculated by the method of molecular orbitals is not less than 0.3 electronvolt, and the polarizability anisotropy Δα of a molecule represented by the formula (1) calculated in the same way is not lower than 500 A.U.: (A 1 to A 4 : H, F, alkyl or alkoxy group of C1 to C10 optionally substituted with F; P 1 , P 2 : structure fulfilling the conditions of HOMO energy and polarizability).

  本发明涉及一种新型化合物、液晶组合物、聚合物、光学各向异性前药和具有大折射率各向异性、容易与其他液晶混合、对光稳定性有优势、并在紫外区域表现出实际短波长吸收的光学或液晶元素。化合物由公式（1）表示，具有苯乙炔结构，其中分子轨道法计算的部分（1-1）、（1-2）和（1-3）的HOMO能量差ΔE不小于0.3电子伏特，以及以相同方式计算的由公式（1）表示的分子的极化率各向异性Δα不低于500 A.U.：（A1至A4：C1至C10的H、F、烷基或烷氧基，可选地取代F；P1、P2：满足HOMO能量和极化率条件的结构）。