| 1339959-59-9

• 分子结构分类: 有机化合物 - 有机氧化合物
• CAS: 1339959-59-9
• 化学式: C₁₇H₁₄O₃S₉
• 分子量: 554.89
• InChiKey: QMYPXWXQVRFFTP-UHFFFAOYSA-N

物化性质

• 熔点：
  124-125 °C
• 沸点：
  657.3±55.0 °C(predicted)
• 密度：
  1.69±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  8.42
• 重原子数：
  29.0
• 可旋转键数：
  6.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  35.53
• 氢给体数：
  0.0
• 氢受体数：
  12.0

反应信息

• 作为反应物：
  描述：

  、 丙二腈 在 ammonium acetate 、 溶剂黄146 作用下， 以 甲苯 为溶剂， 反应 2.0h， 以87%的产率得到2-[[5-[[5-[4,5-Bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]methyl]-3,4-dimethoxythiophen-2-yl]methylidene]propanedinitrile
  参考文献：
  名称：

  Synthesis and Properties of a New Donor-Acceptor Diad Composed of DT-TTF and Dicyanomethylidene Group

  摘要：

  Several derivatives of a new donor-acceptor diad 1 composed of DT-TTF and dicyanomethylidene group were synthesized. The IR spectra of 1 demonstrated considerable contribution of a polarized structure. Electronic spectra and molecular orbital calculation suggested that the absorption maximum of 1 was due to NHOMO-LUMO transition. Cyclic voltammetry revealed that the compound 1 exhibited three-stage of oxidation and one-stage of reduction processes. The bis(methylthio)-substitudted derivative 1a exhibited conductivity of 10(-6) S cm(-1) in spite of a single-component material.

  DOI：

  10.3987/com-11-12277
• 作为产物：
  描述：

  3,4-Dimethoxythiophene-2,5-dicarbaldehyde 、 5-[4,5-Bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-2-[diethoxy(oxido)phosphaniumyl]-[1,3]dithiolo[4,5-d][1,3]dithiole 在 lithium diisopropyl amide 作用下， 以 四氢呋喃 为溶剂， 以89%的产率得到
  参考文献：
  名称：

  Synthesis and Properties of a New Donor-Acceptor Diad Composed of DT-TTF and Dicyanomethylidene Group

  摘要：

  Several derivatives of a new donor-acceptor diad 1 composed of DT-TTF and dicyanomethylidene group were synthesized. The IR spectra of 1 demonstrated considerable contribution of a polarized structure. Electronic spectra and molecular orbital calculation suggested that the absorption maximum of 1 was due to NHOMO-LUMO transition. Cyclic voltammetry revealed that the compound 1 exhibited three-stage of oxidation and one-stage of reduction processes. The bis(methylthio)-substitudted derivative 1a exhibited conductivity of 10(-6) S cm(-1) in spite of a single-component material.

  DOI：

  10.3987/com-11-12277