1-mesityl-3-(1-octyl)imidazolium bromide | 1176198-47-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 1-mesityl-3-(1-octyl)imidazolium bromide
• 英文别名: 1-mesity-3-octyl imidazolium bromide；1-Mesityl-3-octyl imidazolium bromide；1-octyl-3-(2,4,6-trimethylphenyl)imidazol-1-ium;bromide
• CAS: 1176198-47-2
• 化学式: Br*C₂₀H₃₁N₂
• 分子量: 379.384
• InChiKey: QMTCOBKQJXYJFC-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  2.05
• 重原子数：
  23
• 可旋转键数：
  8
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.55
• 拓扑面积：
  8.8
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  1-mesityl-3-(1-octyl)imidazolium bromide 在 ammonium tetrafluoroborate 作用下， 以 甲醇 、 水 为溶剂， 以98%的产率得到1-mesityl-3-(1-octyl)-imidazolium tetrafluoroborate
  参考文献：
  名称：

  可调节的芳烷基离子液体（TAAIL）：下一代离子液体

  摘要：

  咪唑环上芳族和脂族取代基的结合产生了新一代的咪唑基离子液体（TAAIL：可调谐的芳基烷基离子液体；请参阅甲氧基苯基甲基衍生物的电荷分布）。芳族取代基与咪唑鎓核之间的电子相互作用使这些物质的性能比目前可用的离子液体更精确地进行调节。

  DOI：

  10.1002/anie.200903399
• 作为产物：
  描述：

  1-溴辛烷 、 1-(2,4,6-三甲基苯基)-咪唑 以 四氢呋喃 为溶剂， 以83%的产率得到1-mesityl-3-(1-octyl)imidazolium bromide
  参考文献：
  名称：

  可调节的芳烷基离子液体（TAAIL）：下一代离子液体

  摘要：

  咪唑环上芳族和脂族取代基的结合产生了新一代的咪唑基离子液体（TAAIL：可调谐的芳基烷基离子液体；请参阅甲氧基苯基甲基衍生物的电荷分布）。芳族取代基与咪唑鎓核之间的电子相互作用使这些物质的性能比目前可用的离子液体更精确地进行调节。

  DOI：

  10.1002/anie.200903399

文献信息

• Salts Comprising Aryl-Alkyl-Substituted Imidazolium and Triazolium Cations and the Use Thereof
  申请人：Strassner Thomas

  公开号：US20110105761A1

  公开（公告）日：2011-05-05

  The present invention relates to salts comprising novel aryl-alkyl-substituted imidazolium and triazolium cations and arbitrary anions. The invention further relates to methods for the chemical conversion and separation of substances, comprising the salts according to the invention as solvents, solvent additives, or extraction means, and to the use of the salts according to the invention, for example as solvents or solvent additives in chemical reactions, as extracting agents for the separation of substances, or for storing hydrogen. According to the invention, the object is achieved by salts of the general formula (I), where X— is an anion, Y1 and Y2 are CH, or Y1 is CH and Y2 is N, or Y1 is N and Y2 is CH, n is a number from 1 up to an including 18, Q is selected from —CH3, —OH, —ORx, —S03H, —S03Rx, —COOH, —COORx, —CORx, NH2, —NHRx, —N(Rx)2, and —CH(Rx)2, Z is H or Rx, R1, R2, R3, R4 and R5 independently from each other are —H, -halogen, —N02, —NH2, —NHRx, —N(Rx)2, —Rx, —COORx or —ORx, where Rx is an optionally substituted and/or branched C1 to C18-alkyl group, excluding compounds of the general formula (I), where Y1 and Y2 are CH and R1, R2, R3, R4 and R5 are H, excluding compounds of the general formula (I), where Y1 and Y2 are CH, R1=R3=R5=CH3 is true, n=1, 2, 6 and Q=CH3 is true, excluding compounds of the general formula (I), where Y1 is CH and Y2 is N, R1, R2, R3, R4 and R5 are H, n=1 is true, and Q=CH3 is true, and excluding compounds of the general formula (I), where Y1 and Y2 are CH, R1, R2, R4, R5=H is true, R3=ORx is true, and Rx is a hydrocarbon having 3 or 12 carbon atoms.

  本发明涉及包含新颖芳基-烷基取代咪唑和三唑阳离子以及任意阴离子的盐。该发明还涉及一种化学转化和物质分离的方法，包括作为溶剂、溶剂添加剂或萃取剂的本发明盐，并且涉及使用本发明的盐，例如作为化学反应中的溶剂或溶剂添加剂，作为物质分离的萃取剂，或用于储存氢。根据本发明，通过一般式(I)的盐实现了该目的，其中X—是一个阴离子，Y1和Y2为CH，或者Y1为CH且Y2为N，或者Y1为N且Y2为CH，n是从1到18的数字，Q从—CH3、—OH、—ORx、—S03H、—S03Rx、—COOH、—COORx、—CORx、NH2、—NHRx、—N(Rx)2和—CH(Rx)2中选择，Z为H或Rx，R1、R2、R3、R4和R5彼此独立地为—H、-卤素、—N02、—NH2、—NHRx、—N(Rx)2、—Rx、—COORx或—ORx，其中Rx是一个可选择地取代和/或支链的C1到C18烷基基团，不包括一般式(I)的化合物，其中Y1和Y2为CH且R1、R2、R3、R4和R5为H，不包括一般式(I)的化合物，其中Y1和Y2为CH，R1=R3=R5=CH3为真，n=1、2、6且Q=CH3为真，不包括一般式(I)的化合物，其中Y1为CH且Y2为N，R1、R2、R3、R4和R5为H，n=1为真，且Q=CH3为真，不包括一般式(I)的化合物，其中Y1和Y2为CH，R1、R2、R4、R5=H为真，R3=ORx为真，且Rx是一个具有3或12个碳原子的碳氢化合物。
• Salts comprising aryl-alkyl-substituted imidazolium and triazolium cations and the use thereof
  申请人：Strassner Thomas

  公开号：US09260397B2

  公开（公告）日：2016-02-16

  The present invention relates to salts comprising novel aryl-alkyl-substituted imidazolium and triazolium cations and arbitrary anions. The invention further relates to methods for the chemical conversion and separation of substances, comprising the salts according to the invention as solvents, solvent additives, or extraction means, and to the use of the salts according to the invention, for example as solvents or solvent additives in chemical reactions, as extracting agents for the separation of substances, or for storing hydrogen. According to the invention, the object is achieved by salts of the general formula (I), where X— is an anion, Y1 and Y2 are CH, or Y1 is CH and Y2 is N, or Y1 is N and Y2 is CH, n is a number from 1 up to an including 18, Q is selected from —CH3, —OH, —ORx, —S03H, —S03Rx, —COOH, —COORx, —CORx, NH2, —NHRx, —N(Rx)2, and —CH(Rx)2, Z is H or Rx, R1, R2, R3, R4 and R5 independently from each other are —H, -halogen, —N02, —NH2, —NHRx, —N(Rx)2, —Rx, —COORx or —ORx, where Rx is an optionally substituted and/or branched C1 to C18-alkyl group, excluding compounds of the general formula (I), where Y1 and Y2 are CH and R1, R2, R3, R4 and R5 are H, excluding compounds of the general formula (I), where Y1 and Y2 are CH, R1=R3=R5=CH3 is true, n=1, 2, 6 and Q=CH3 is true, excluding compounds of the general formula (I), where Y1 is CH and Y2 is N, R1, R2, R3, R4 and R5 are H, n=1 is true, and Q=CH3 is true, and excluding compounds of the general formula (I), where Y1 and Y2 are CH, R1, R2, R4, R5=H is true, R3=ORx is true, and Rx is a hydrocarbon having 3 or 12 carbon atoms.

  本发明涉及含有新型芳基-烷基取代咪唑和三唑阳离子以及任意阴离子的盐。本发明还涉及使用本发明的盐作为溶剂、溶剂添加剂或萃取剂的化学转化和物质分离方法，以及使用本发明的盐，例如作为化学反应中的溶剂或溶剂添加剂，作为分离物质的萃取剂，或用于储存氢。根据本发明，目标是通过公式（I）的盐来实现，其中X-是阴离子，Y1和Y2是CH，或者Y1是CH而Y2是N，或者Y1是N而Y2是CH，n是从1到18的数字，Q从-CH3，-OH，-ORx，-S03H，-S03Rx，-COOH，-COORx，-CORx，NH2，-NHRx，-N（Rx）2，和-CH（Rx）2中选择，Z是H或Rx，R1，R2，R3，R4和R5互相独立地是-H，-卤素，-N02，-NH2，-NHRx，-N（Rx）2，-Rx，-COORx或-ORx，其中Rx是一个可选的和/或支链的C1到C18烷基，不包括公式（I）中Y1和Y2都是CH，而R1，R2，R3，R4和R5都是H的化合物，不包括公式（I）中Y1和Y2都是CH，而R1 = R3 = R5 = CH3为真，n = 1、2、6和Q = CH3为真的化合物，不包括公式（I）中Y1是CH而Y2是N，而R1，R2，R3，R4和R5都是H，n = 1为真，Q = CH3为真的化合物，以及不包括公式（I）中Y1和Y2都是CH，而R1，R2，R4，R5 = H为真，R3 = ORx为真，而Rx是具有3或12个碳原子的碳氢化合物的化合物。
• SALZE MIT ARYL-ALKYL-SUBSTITUIERTEN IMIDAZOLIUM- UND TRIAZOLIUMKATIONEN ALS IONISCHE FLÜSSIGKEITEN
  申请人：Technische Universität Dresden

  公开号：EP2254871A1

  公开（公告）日：2010-12-01
• SALZE MIT ARYL-ALKYL-SUBSTITUIERTEN IMIDAZOLIUM-UND TRIAZOLIUMKATIONEN ALS IONISCHE FLÜSSIGKEITEN
  申请人：Technische Universität Dresden

  公开号：EP2254871B1

  公开（公告）日：2016-11-09
• US9260397B2
  申请人：——

  公开号：US9260397B2

  公开（公告）日：2016-02-16