甲磺酸,三氟-,4-(反-4-戊基环己基)苯基酯 | 156480-87-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 甲磺酸,三氟-,4-(反-4-戊基环己基)苯基酯
• 英文名称: 4-(trans-4-pentylcyclohexyl)phenyl 1,1,1-trifluoromethanesulfonic acid ester
• 英文别名: 4-(trans-4-pentylcyclohexyl)phenyl trifluoromethanesulfonate；4-(trans-4-pentylcyclohexyl)phenyl-1,1,1-trifluoromethanesulfonate
• CAS: 156480-87-4
• 化学式: C₁₈H₂₅F₃O₃S
• 分子量: 378.456
• InChiKey: ZNLXDNWXJZODJL-SHTZXODSSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.77
• 重原子数：
  25.0
• 可旋转键数：
  7.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  43.37
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  甲磺酸,三氟-,4-(反-4-戊基环己基)苯基酯 在 氢气 作用下， 生成
  参考文献：
  名称：

  Nematic Liquid Crystals with a Trifluoromethyl Group

  摘要：

  We have synthesised a new class of compounds incorporating a trifluoromethyl group in the terminal alkoxy or alkenyloxy chain. Compounds containing several aromatic rings were synthesised with a view to producing compounds of high birefringence. This also included the synthesis of compounds containing a carbon-carbon triple bond. Compounds with three 1,4-disubstituted rings were synthesised in order to produce materials with a high nematic clearing point and as low a melting point as possible. Laterally fluoro-substituted compounds were prepared to generate a high positive value of the dielectric anisotropy, a low melting point and no smectic mesophases. Substances containing a cyclohexyl ring, which tend to induce a lower viscosity and compounds incorporating a bicyclo[2.2.2]octane ring were also synthesised in order to produce a high nematic clearing point and to influence the elastic constants. The (E)-trifluorobut-2-enyloxy-compounds were prepared in attempts to produce compounds with appropriate elastic constants and a high birefringence.

  DOI：

  10.1080/10587250108025060
• 作为产物：
  描述：

  三氟甲磺酸酐 、 4-(trans-4-n-pentylcyclohexyl)phenol 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 以73 %的产率得到甲磺酸,三氟-,4-(反-4-戊基环己基)苯基酯
  参考文献：
  名称：

  通过自由基激活机制铁催化分子间 C-N 交叉偶联反应

  摘要：

  在铁催化条件下，使用四唑、芳香族和脂肪族叠氮化物与硼酸，发现了分子间 C-N 交叉偶联胺化的概念。胺化遵循前所未有的金属自由基活化机制，不同于传统的金属催化的 C-N 交叉偶联反应。该反应的范围已通过大量四唑、叠氮化物和硼酸的使用得到证明。此外，还展示了几种后期胺化反应和候选药物的简短合成，以供进一步的合成应用。总的来说，这种铁催化的 C-N 交叉偶联应该在药物化学、药物发现和制药工业中具有广泛的应用。

  DOI：

  10.1021/jacs.3c05627

文献信息

• ——
  作者：Mark R. Friedman、Kenneth J. Toyne、John W. Goodby、Michael Hird

  DOI：10.1039/b102837p

  日期：2001.10.23

  The synthesis and transition temperatures are reported for several 2-(4-alkyl- and 4-alkoxy-phenyl)-5-cyano-1-benzofurans, 2-(4'-alkylbiphenyl-4-yl)-5-cyano- and 5-(4'-alkylbiphenyl-4-yl)-2-cyano-1-benzofurans, and for compounds with other combinations of terminal alkyl and cyano groups in 2,5-disubstituted-1-benzofurans containing two phenyl units; some isolated examples of related cyclohexane systems are also presented. The mesogenic behaviour of these compounds and several intermediates (e.g. amides, acids and esters) is discussed and the transition temperatures are rationalised on the following basis (a) 1-benzofuran is a superior core unit to benzene, (b) 2,5-disubstitution in 1-benzofuran gives a bent core which adversely affects mesogenicity, to an extent which depends on its position in the core, (c) antiparallel associations in terminal cyano compounds can eliminate the disadvantage of a bent core structure, (d) 2-aryl-1-benzofurans have negligible inter-annular twist but 5-aryl-1-benzofurans have similar inter-annular twist to that in biphenyls.
• Yoshio, Masafumi; Shoji, Yoshiko; Tochigi, Yusuke, Journal of the American Chemical Society, 2009, vol. 131, p. 6763 - 6767
  作者：Yoshio, Masafumi、Shoji, Yoshiko、Tochigi, Yusuke、Nishikawa, Yohei、Kato, Takashi

  DOI：——

  日期：——