2,3,7,8-四甲基-1,4,6,9-噻蒽四酮 | 22698-81-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并二硫类化合物
• 中文名称: 2,3,7,8-四甲基-1,4,6,9-噻蒽四酮
• 英文名称: 2,3,7,8-tetramethylthianthrene-1,4,6,9-tetraone
• 英文别名: 1,4,6,9-tetraoxo-2,3,7,8-tetramethyl-1,4,6,9-tetrahydro-thianthrene；2,3,7,8-Tetramethyl-1,4,6,9-thianthrenetetrone；2,3,7,8-tetramethylthianthrene-1,4,6,9-tetrone
• CAS: 22698-81-3
• 化学式: C₁₆H₁₂O₄S₂
• 分子量: 332.401
• InChiKey: XHXPIGHXTFVVOD-UHFFFAOYSA-N

物化性质

• 沸点：
  442.8±45.0 °C(Predicted)
• 密度：
  1.48±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  22
• 可旋转键数：
  0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  119
• 氢给体数：
  0
• 氢受体数：
  6

安全信息

• 海关编码：
  2934999090

反应信息

• 作为反应物：
  描述：

  2,3,7,8-四甲基-1,4,6,9-噻蒽四酮 在 lithium 作用下， 生成
  参考文献：
  名称：

  Bock, Hans; Jaculi, Dieter, Phosphorus, Sulfur and Silicon and the Related Elements, 1991, vol. 61, # 3.4, p. 289 - 304

  摘要：

  DOI：
• 作为产物：
  描述：

  2,3-dibromo-5,6-dimethyl-1,4-benzoquinone 在 ammonium sulfide 、 nickel dichloride 、 四丁基碘化铵 作用下， 以 甲醇 、 水 为溶剂， 反应 3.0h， 以24%的产率得到2,3,7,8-四甲基-1,4,6,9-噻蒽四酮
  参考文献：
  名称：

  摘要：

  A series of organosulfur compounds was characterized by NMR, IR, mass spectroscopy, cyclic voltammetry, and chemical analyses. The crystal structures of six compounds were determined: 1,3-dithioleno[4,5-e]naphtho[2,3-b]1,4-dithiin-2,5, 10-trione (1b), P (1) over bar, a = 7.665(4), b = 7.997(4), c =11.443(5) Angstrom, alpha = 91.311(8), beta = 92.516(8), gamma = 117.53(7)degrees; 6,7-dimethylbenzo[1,2-b]1,3-dithioleno[4,5-e]1,4-dithiin-2,5,8-trione (2b), P2(1)/m; a = 3.933(1), b = 12.864(2), c = 11.943(3) Angstrom, beta = 99.161(4)degrees; 6-phenyl-2-thioxo-6-hydrocyclopenta[2,1-b]1,3-dithioleno[4,5-e]1,4-dithiin-5,7-dione (3a), C2/c, a = 32.408(6), b = 3.8743(8), c = 27.123(5) Angstrom, beta = 125.171(7)degrees; 6-phenyl-1,3-dithioleno[4,5-e]3-pyrrolino[3,4-b]1,4-dithiin-5,7-trione (3b); P2(1)/n, a = 7.9712(9), b = 6.1976(7), c = 55.978(6) Angstrom, beta = 91.096(1)degrees; 2,3,7,8-tetramethyl-thianthrene-1,4,6,9-tetraone (4), P2(1)/c, a = 4.195(1); b = 17.924(5), c = 9.682(3) Angstrom, beta = 98.509(5)degrees; 3H,6H-1,4-oxathiino[6',5'-2,1]naphtho[3,4-e]1,4-oxathiin-2,7-dione (5), P2(1)/n, a = 9.3522(7), b = 7.8782(6), c = 17.118(1) Angstrom, beta = 93.171(1)degrees. Several structures exhibited significant S-S intermolecular interactions, suggesting that the molecules might be precursors for preparing nonmetallic conductors.

  DOI：

  10.1023/a:1013722518076