2,5-dimethyl-3,4-dinitrothiophene | 60431-14-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 噻吩类
• 英文名称: 2,5-dimethyl-3,4-dinitrothiophene
• 英文别名: 2,5-Dimethyl-3,4-dinitro-thiophen
• CAS: 60431-14-3
• 化学式: C₆H₆N₂O₄S
• 分子量: 202.191
• InChiKey: FXPIEMFIIFENHO-UHFFFAOYSA-N

物化性质

• 沸点：
  377.8±37.0 °C(Predicted)
• 密度：
  1.496±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  13
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  120
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  2,5-dimethyl-3,4-dinitrothiophene 在 硝酸 作用下， 生成 nitric acid-(5-methyl-3,4-dinitro-[2]thienylmethyl ester)
  参考文献：
  名称：

  Steinkopf et al., Justus Liebigs Annalen der Chemie, 1938, vol. 536, p. 128,131

  摘要：

  DOI：
• 作为产物：
  描述：

  2,5-二甲基噻吩 在 硫酸 、 potassium nitrate 作用下， 生成 2,5-dimethyl-3,4-dinitrothiophene
  参考文献：
  名称：

  Steinkopf et al., Justus Liebigs Annalen der Chemie, 1938, vol. 536, p. 128,131

  摘要：

  DOI：

文献信息

• [EN] ACTIVE MATERIALS FOR PHOTOELECTRIC DEVICES<br/>[FR] MATÉRIAUX ACTIFS POUR DISPOSITIFS PHOTOÉLECTRIQUES
  申请人：UNIVERISTY OF CALIFORNIA

  公开号：WO2010036494A1

  公开（公告）日：2010-04-01

  A conjugated polymer has a repeated unit having the structure of formula (I) wherein A1, A2, R1 and R2 are independently selected from the group consisting of a proton, an alkyl group comprising up to 18 carbon atoms, an alkoxy group comprising up to 18 carbon atoms, cyano, nitro, aryls and substituted aryls, and wherein Ar is selected from the group consisting of ethenylene, ethynylene, monocyclic arylene, bicyclic arylene, polycyclic arylene, monocyclic heteroarylene, bicyclic heteroarylene, polycyclic heteroarylene, and one to five such groups one of fused or linked.

  一种共轭聚合物具有重复单元，其结构为式(I)，其中A1、A2、R1和R2分别选自包括质子、含有多达18个碳原子的烷基基团、含有多达18个碳原子的烷氧基团、氰基、硝基、芳基和取代芳基的群组，Ar选自乙烯基、乙炔基、单环芳基、双环芳基、多环芳基、单环杂环芳基、双环杂环芳基、多环杂环芳基以及其中一个到五个这样的群组中的一个，其中这些群组中的一个是融合或连接的。
• ACTIVE MATERIALS FOR PHOTOELECTRIC DEVICES AND DEVICES THAT USE THE MATERIAL
  申请人：Yang Yang

  公开号：US20110132460A1

  公开（公告）日：2011-06-09

  A conjugated polymer has a repeated unit having the structure of formula (I) where in n is an integer greater than 1, R 1 and R 2 are independently selected from alkyl groups with up to 18C atoms, aryls and substituted aryls, and wherein Ar is selected from monocyclic, bicyclic and polycyclic arylene, or monocyclic, bicyclic and polycyclic heteroarylene, or may contain one to five such groups, either fused or linked.

  一种共轭聚合物具有重复单元，其结构式为(I)，其中n是大于1的整数，R1和R2独立地选择具有高达18个碳原子的烷基，芳基和取代芳基，而Ar选择单环，双环和多环芳基或单环，双环和多环杂芳基，或可能包含一个到五个这样的基团，被融合或连接在一起。
• 3,4-Dinitrothiophene as a central unit of quadrupolar push-pull-push systems
  作者：Jiří Kulhánek、Miroslav Ludwig、Filip Bureš、Jiří Tydlitát

  DOI：10.1007/s10593-017-2020-1

  日期：2017.1

  3,4-Dinitrothiophene has been utilized as a central acceptor unit in quadrupolar D-pi-A-pi-D push-pull-push chromophores. Employing cross-coupling and Knoevenagel reactions, nine novel chromophores bearing terminal methoxythiophene donor and systematically extended/varied pi-linker were synthesized. Optical properties were studied by electronic absorption spectra. Fundamental optoelectronic properties were investigated by semiempirical PM7 calculations. It was shown that by varying the pi-conjugated system the longestwavelength absorption maxima can be shifted from 341 to 489 nm. The calculated HOMO-LUMO gaps were found within the range of 6.69-7.29 eV, while the second-order molecular polarizabilities can be tuned from 0.038 to 1.578 x 10(-27) esu.
• Mugnoli, Angelo; Dell'Erba, Carlo; Guanti, Giuseppe, Journal of the Chemical Society. Perkin transactions II, 1980, p. 1764 - 1767
  作者：Mugnoli, Angelo、Dell'Erba, Carlo、Guanti, Giuseppe、Novi, Marino

  DOI：——

  日期：——
• GEETHA P.; RAJAGOPALAN K.; SWAMINATHAN S., INDIAN J. CHEM., 1979, B 17, NO 2, 163-164
  作者：GEETHA P.、 RAJAGOPALAN K.、 SWAMINATHAN S.

  DOI：——

  日期：——