2,6-diamino-2H,6H-benzo[1,2-d;4,5-d']bis[1,2,3]triazole-4,8-dione | 3767-79-1

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 2,6-diamino-2H,6H-benzo[1,2-d;4,5-d']bis[1,2,3]triazole-4,8-dione
• 英文别名: 2,6-Diamino-2H,6H-benzo<1,2-d:4,5-d'>-bistriazol-4,8-dion；2,6-Diaminotriazolo[4,5-f]benzotriazole-4,8-dione
• CAS: 3767-79-1
• 化学式: C₆H₄N₈O₂
• 分子量: 220.15
• InChiKey: YBAMTTRFBOHSHE-UHFFFAOYSA-N

物化性质

• 熔点：
  >360 °C
• 沸点：
  736.4±70.0 °C(Predicted)
• 密度：
  3.04±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.3
• 重原子数：
  16
• 可旋转键数：
  0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  148
• 氢给体数：
  2
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  2,6-diamino-2H,6H-benzo[1,2-d;4,5-d']bis[1,2,3]triazole-4,8-dione 、 丙酮 以30%的产率得到
  参考文献：
  名称：

  摘要：

  The syntheses and structure of 2-triarylphosphoranimine-1,2,3-triazole derivatives from vicinal diazides have been investigated. Compounds derived from dichloronapththoquinone, 2,3-dichloro-5,6-dimethylbenzoquinone, and 2,3,5,6-tetrachlorobenzoquinone are included. X-ray structures, NMR, IR, UV, and cyclic voltammetry data are reported. Compound 2 crystallizes in space group P (1) over bar with a = 12.31(1), b = 12.469(3), c = 10.088(3) Angstrom, alpha = 97.19(3), beta = 103.79(6), gamma = 101.84(4)degrees and D-calc = 1.466 g/cm for Z = 2. Compound 4 crystallizes in space group P2(1)/c with a = 9.044(2), b = 10.882(2), c = 19.110(4) Angstrom, beta = 99.06(2)degrees, and D-calc = 1.324 g/cm for Z = 2. Compound 6 crystallizes in space group P2(1)/a with a = 8.85(1), b = 14.841(8), c = 11.372(8) Angstrom, beta = 107.19(3)degrees and D-calc = 1.397 g/cm for Z = 4. Compound 11 crystallizes in space group P2(1)/n with a = 8.823(3), b = 16.501(6), c = 16.221(3) Angstrom, beta = 103.58(2)degrees and D-calc = 1.309 g/cm for Z = 4. Compound 12 crystallizes in space group P (1) over bar with a = 11.606(8), b = 11.671(5), c = 10.734(3) Angstrom, alpha = 101.62(3), beta = 93.70(4), gamma = 64.33(4)degrees, and D-calc = 1.438 g/cm for Z = 2. Compound 13 crystallizes in space group C2/c with a = 13.337(7), b = 9.217(6), c = 24.78(1) Angstrom, beta = 102.85(5)degrees, and D-calc = 1.478 g/cm for Z = 8.

  DOI：

  10.1023/a:1009582129822
• 作为产物：
  描述：

  2,6-bis-(triphenyl-λ⁵-phosphanylideneamino)-2H,6H-benzo[1,2-d;4,5-d']bis[1,2,3]triazole-4,8-dione 在 盐酸 作用下， 反应 3.0h， 以60%的产率得到2,6-diamino-2H,6H-benzo[1,2-d;4,5-d']bis[1,2,3]triazole-4,8-dione
  参考文献：
  名称：

  摘要：

  The syntheses and structure of 2-triarylphosphoranimine-1,2,3-triazole derivatives from vicinal diazides have been investigated. Compounds derived from dichloronapththoquinone, 2,3-dichloro-5,6-dimethylbenzoquinone, and 2,3,5,6-tetrachlorobenzoquinone are included. X-ray structures, NMR, IR, UV, and cyclic voltammetry data are reported. Compound 2 crystallizes in space group P (1) over bar with a = 12.31(1), b = 12.469(3), c = 10.088(3) Angstrom, alpha = 97.19(3), beta = 103.79(6), gamma = 101.84(4)degrees and D-calc = 1.466 g/cm for Z = 2. Compound 4 crystallizes in space group P2(1)/c with a = 9.044(2), b = 10.882(2), c = 19.110(4) Angstrom, beta = 99.06(2)degrees, and D-calc = 1.324 g/cm for Z = 2. Compound 6 crystallizes in space group P2(1)/a with a = 8.85(1), b = 14.841(8), c = 11.372(8) Angstrom, beta = 107.19(3)degrees and D-calc = 1.397 g/cm for Z = 4. Compound 11 crystallizes in space group P2(1)/n with a = 8.823(3), b = 16.501(6), c = 16.221(3) Angstrom, beta = 103.58(2)degrees and D-calc = 1.309 g/cm for Z = 4. Compound 12 crystallizes in space group P (1) over bar with a = 11.606(8), b = 11.671(5), c = 10.734(3) Angstrom, alpha = 101.62(3), beta = 93.70(4), gamma = 64.33(4)degrees, and D-calc = 1.438 g/cm for Z = 2. Compound 13 crystallizes in space group C2/c with a = 13.337(7), b = 9.217(6), c = 24.78(1) Angstrom, beta = 102.85(5)degrees, and D-calc = 1.478 g/cm for Z = 8.

  DOI：

  10.1023/a:1009582129822

文献信息

• ——
  作者：Satish G. Bodige、Miguel Mendez-Rojas、William H. Watson

  DOI：10.1023/a:1009582129822

  日期：——

  The syntheses and structure of 2-triarylphosphoranimine-1,2,3-triazole derivatives from vicinal diazides have been investigated. Compounds derived from dichloronapththoquinone, 2,3-dichloro-5,6-dimethylbenzoquinone, and 2,3,5,6-tetrachlorobenzoquinone are included. X-ray structures, NMR, IR, UV, and cyclic voltammetry data are reported. Compound 2 crystallizes in space group P (1) over bar with a = 12.31(1), b = 12.469(3), c = 10.088(3) Angstrom, alpha = 97.19(3), beta = 103.79(6), gamma = 101.84(4)degrees and D-calc = 1.466 g/cm for Z = 2. Compound 4 crystallizes in space group P2(1)/c with a = 9.044(2), b = 10.882(2), c = 19.110(4) Angstrom, beta = 99.06(2)degrees, and D-calc = 1.324 g/cm for Z = 2. Compound 6 crystallizes in space group P2(1)/a with a = 8.85(1), b = 14.841(8), c = 11.372(8) Angstrom, beta = 107.19(3)degrees and D-calc = 1.397 g/cm for Z = 4. Compound 11 crystallizes in space group P2(1)/n with a = 8.823(3), b = 16.501(6), c = 16.221(3) Angstrom, beta = 103.58(2)degrees and D-calc = 1.309 g/cm for Z = 4. Compound 12 crystallizes in space group P (1) over bar with a = 11.606(8), b = 11.671(5), c = 10.734(3) Angstrom, alpha = 101.62(3), beta = 93.70(4), gamma = 64.33(4)degrees, and D-calc = 1.438 g/cm for Z = 2. Compound 13 crystallizes in space group C2/c with a = 13.337(7), b = 9.217(6), c = 24.78(1) Angstrom, beta = 102.85(5)degrees, and D-calc = 1.478 g/cm for Z = 8.