5-丁基巯基-噻吩-2-羧酸 | 102369-99-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 噻吩类
• 中文名称: 5-丁基巯基-噻吩-2-羧酸
• 英文名称: 5-butylmercapto-thiophene-2-carboxylic acid
• 英文别名: 5-Butylmercapto-thiophen-2-carbonsaeure；2-Butylsulphanyl-5-thiophenecarboxylic acid；5-butylsulfanylthiophene-2-carboxylic acid
• CAS: 102369-99-3
• 化学式: C₉H₁₂O₂S₂
• 分子量: 216.325
• InChiKey: NFGJMNQNMAVIGH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  13
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  90.8
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  2-Butylsulphanylthiophene 在 氢氧化钾 、 三氯氧磷 作用下， 生成 5-丁基巯基-噻吩-2-羧酸
  参考文献：
  名称：

  Profft, Monatsberichte der Deutschen Akademie der Wissenschaften zu Berlin, 1959, vol. 1, p. 180,181

  摘要：

  DOI：

文献信息

• Thio-ester compounds and mixtures and devices containing such compounds
  申请人：The Secretary of State for Defence in Her Britannic Majesty's Government

  公开号：US05578242A1

  公开（公告）日：1996-11-26

  Liquid crystal compounds of the formula: R.sup.1 --Z.sup.1).sub.m --(Z.sup.2)--X--(Z.sup.3)--(Z.sup.4).sub.n --R.sup.2 These compounds may be mixed with other liquid crystal compounds to give liquid crystal mixtures which may then be used in liquid crystal devices. In the formula X is COS, CSS and CSO; each of Z.sup.1, Z.sup.2, Z.sup.3, and Z.sup.4 are independently phenyl, substituted phenyl, where substitution is lateral substitution selected from F, Cl, Br, NO.sub.2, CN, NCS; naphthalene, substituted naphthalene, where substitution is lateral substitution selected from F, Cl, Br, NO.sub.2, CN, NCS, CH.sub.3 ; thiophene, pyridine and pyrimidine; each of A.sup.1 and A.sup.2 is independently selected from single bond, C.tbd.C, CH.dbd.CH; A.sup.3 is selected from C.tbd.C and single bond; each of R.sup.1 and R.sup.2 are independently selected from CN, NCS, CH.dbd.C(CN).sub.2, C.tbd.C--CN, C.tbd.C--CF.sub.3, alkyl, alkoxy, thioalkyl, alkenyl, and alkynyl; m and n are independently selected from 1 and 0, except where m and n are O, X is COS and each of R.sup.1 and R.sup.2 are selected from alkyl and alkoxy, A.sup.3 is a single bond and each of Z.sup.2 and Z.sup.3 is phenyl.

  该公式的液晶化合物为：R.sup.1 --Z.sup.1).sub.m --(Z.sup.2)--X--(Z.sup.3)--(Z.sup.4).sub.n --R.sup.2。这些化合物可以与其他液晶化合物混合，形成液晶混合物，然后用于液晶器件。在公式中，X为COS、CSS和CSO；Z.sup.1、Z.sup.2、Z.sup.3和Z.sup.4中的每一个都是独立的苯基、取代苯基，其中取代是侧基取代，选择自F、Cl、Br、NO.sub.2、CN、NCS；萘、取代萘，其中取代是侧基取代，选择自F、Cl、Br、NO.sub.2、CN、NCS、CH.sub.3；噻吩、吡啶和嘧啶；A.sup.1和A.sup.2中的每一个都是独立选择自单键、C.tbd.C、CH.dbd.CH；A.sup.3选择自C.tbd.C和单键；R.sup.1和R.sup.2中的每一个都是独立选择自CN、NCS、CH.dbd.C(CN).sub.2、C.tbd.C--CN、C.tbd.C--CF.sub.3、烷基、烷氧基、硫代烷基、烯基和炔基；m和n独立选择自1和0，除非m和n都是O，X为COS且R.sup.1和R.sup.2中的每一个都选择自烷基和烷氧基，A.sup.3为单键，Z.sup.2和Z.sup.3中的每一个都是苯基。
• THIO-ESTER COMPOUNDS AND MIXTURES AND DEVICES CONTAINING SUCH COMPOUNDS
  申请人：SECRETARY OF STATE FOR DEFENCE IN HER BRITANNIC MAJESTY'S GOVERNMENT OF THE UNITED KINGDOM OF GREAT BRITAIN & NORTHERN IRELAND

  公开号：EP0664825B1

  公开（公告）日：1999-03-31
• US5578242A
  申请人：——

  公开号：US5578242A

  公开（公告）日：1996-11-26
• [EN] THIO-ESTER COMPOUNDS AND MIXTURES AND DEVICES CONTAINING SUCH COMPOUNDS<br/>[FR] COMPOSES ET MELANGES DE THIO-ESTERS ET DISPOSITIFS LES CONTENANT
  申请人：THE SECRETARY OF STATE FOR DEFENCE IN HER BRITANNIC MAJESTY'S GOVERNMENT OF THE UNITED KINGDOM OF GREAT BRITAIN AND NORTHERN IRELAND OF THE DEFENCE RESEARCH AGENCY

  公开号：WO1994009085A1

  公开（公告）日：1994-04-28

  (EN) Novel liquid crystal compounds have been synthesized of general formula (I). These compounds may be mixed with other liquid crystal compounds to give liquid crystal mixtures which may then be used in liquid crystal devices. In the formula (I): R1-(Z1-A1)m-(Z2)-A3-X-(Z3)-(A2-Z4)n-R2, wherein X is selected from (a), (b), (c); each of Z1, Z2, Z3 and Z4 are independently selected from phenyl, substituted phenyl, where substitution is lateral substitution selected from F, Cl, Br, NO2, CN, NCS; naphthalene, substituted naphthalene, where substitution is lateral substitution selected from F, Cl, Br, NO2, CN, NCS, CH3; thiophene, pyridine and pyrimidine; each of A1 and A2 is independently selected from single bond, C=C, CH=CH; A3 is selected from C=C and single bond; each of R1 and R2 are independently selected from CN, NCS, CH=C(CN)2, C=C-CN, C=C-CF3, alkyl, alkoxy, thioalkyl, alkenyl, and alkynyl; m and n are independently selected from 1 and 0, and $i(except) where m and n are O, X is COS and each of R1 and R2 are selected from alkyl and alkoxy, A3 is a single bond and each of Z2 and Z3 is phenyl.(FR) On a synthétisé de nouveaux composés de cristaux liquides de la formule générale (I). Ces composés peuvent être mélangés avec d'autres composés de cristaux liquides pour produire des mélanges de cristaux liquides qui peuvent ensuite être utilisés dans des dispositifs à cristaux liquides. Dans cette formule: R1-(Z1-A1)m-(Z2)-A3-X-(Z3)-(A2-Z4)n-R2, X est choisi entre (a), (b) et (c); Z1, Z2, Z3 et Z4 sont chacun indépendamment choisis entre phényle, phényle substitué, la substitution étant une substitution latérale choisie entre F, Cl, Br, NO2, CN, NCS; naphtalène, naphtalène substitué, la substitution étant une substitution latérale choisie entre F, Cl, Br, NO2, CN, NCS, CH3; thiophène, pyridine et pyrimidine; A1 et A2 sont chacun indépendamment choisis entre une liaison simple, C=C, CH=CH; A3 est choisi entre C=C et une liaison simple; R1 et R2 sont chacun indépendamment choisis entre CN, NCS, CH=C(CN)2, C=C-CN, C=C-CF3, alkyle, alcoxy, thioalkyle, alcényle et alcynyle; m et n sont indépendamment choisis entre 1 et 0, et, excepté dans le cas où m et n représentent 0, X représente COS et R1 et R2 sont chacun choisis entre alkyle et alcoxy, A3 représente une liaison et Z2 et Z3 représentent chacun phényle.
• Profft, Monatsberichte der Deutschen Akademie der Wissenschaften zu Berlin, 1959, vol. 1, p. 180,181
  作者：Profft

  DOI：——

  日期：——