3-fluoro-4-((R)-3-ethyl-1-methylpentyloxycarbonyl)phenyl-4'-((R)-3-ethyl-1-methylpentyloxycarbonyl)-4-biphenylcarboxylate | 470696-56-1

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 缩酚酸和缩酚酸环醚类
• 英文名称: 3-fluoro-4-((R)-3-ethyl-1-methylpentyloxycarbonyl)phenyl-4'-((R)-3-ethyl-1-methylpentyloxycarbonyl)-4-biphenylcarboxylate
• 英文别名: [(2R)-4-ethylhexan-2-yl] 4-[4-[4-[(2R)-4-ethylhexan-2-yl]oxycarbonylphenyl]benzoyl]oxy-2-fluorobenzoate
• CAS: 470696-56-1
• 化学式: C₃₇H₄₅FO₆
• 分子量: 604.759
• InChiKey: KDIFALXGLZFRMT-JWQCQUIFSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  11.2
• 重原子数：
  44
• 可旋转键数：
  18
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  78.9
• 氢给体数：
  0
• 氢受体数：
  7

文献信息

• Optically active compound and liquid crystal composition containing the compound
  申请人：Mitsubishi Gas Chemical Co., Inc.

  公开号：US20030054119A1

  公开（公告）日：2003-03-20

  An optically active compound of the following general formula (1) useful as a chiral dbpant, and use thereof, 1 wherein each of X and Y is independently a hydrogen atom or a fluorine atom, R is (C 2 H 5 ) 2 CHCH 2 C*H(CH 3 )—or Ph—C*H(CH 3 )—, A is —Ph(W)—COO—Ph—, —Ph—Ph—COO—, —Cy—COO—Ph—, —Ph(W)—OOC—Ph—COO—, —Ph(W)—OOC—Cy—COO—, —Ph(W)—OOC—Np—COO— or —Np—OOC—, in which Ph— is a phenyl group, —Ph— is a 1,4-phenylene group, —Ph(W)— is —Ph— or monofluoro substituted —Ph—, Cy— is a trans-1,4-cyclohexylene group and —Np— is a 2,6-naphthylene group, and C* is an asymmetric carbon. The optically active compound of the present invention has a large helical twisting power (HTP) of at least 14 and suitably has the property that its induced helical pitch decreases in length with an increase in temperature, so that it has an excellent value as a chiral dopant for a nematic liquid crystal composition.

  以下是通用公式（1）的光学活性化合物的中文翻译： 在该公式中，X和Y各自独立地是氢原子或氟原子，R是（C2H5）2CHCH2C*H(CH3)—或Ph—C*H( )—，A是—Ph(W)—COO—Ph—，—Ph—Ph—COO—，—Cy—COO—Ph—，—Ph(W)—OOC—Ph—COO—，—Ph(W)—OOC—Cy—COO—，—Ph(W)—OOC—Np—COO—或—Np—OOC—，其中Ph—是苯基，—Ph—是1,4-苯基，—Ph(W)—是—Ph—或单氟取代的—Ph—，Cy—是反式1,4-环己基，—Np—是2,6-萘基，C*是一个不对称碳原子。 本发明的光学活性化合物具有至少14的大螺旋扭转功率（HTP），并且其诱导螺旋螺距随温度升高而缩短，因此它作为向列型液晶组合物的手性掺杂剂具有出色的价值。
• US6730371B2
  申请人：——

  公开号：US6730371B2

  公开（公告）日：2004-05-04