分散黄71 | 5504-69-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异喹啉及其衍生物
• 中文名称: 分散黄71
• 英文名称: 11-methoxy-benzo[de]benzo[4,5]imidazo[2,1-a]isoquinolin-7-one
• 英文别名: 11-methoxy-7H-benzimidazo[2,1-a]benz[de]isoquinolin-7-one；11-Methoxy-benzimidazo<2.1-a>benzisochinolon-(7)；11-methoxy-benzo[de]benz[4,5]imidazo[2,1-a]isoquinolin-7-one；11-Methoxy-benzo[de]benz[4,5]imidazo[2,1-a]isochinolin-7-on；7H-Benzimidazo[2,1-a]benz[de]isoquinolin-7-one, 11-methoxy-；6-methoxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one
• CAS: 5504-69-8
• 化学式: C₁₉H₁₂N₂O₂
• 分子量: 300.316
• InChiKey: LKXACQJIRVWIPL-UHFFFAOYSA-N

物化性质

• 熔点：
  192.5-193.5 °C
• 沸点：
  634.7±47.0 °C(Predicted)
• 密度：
  1.40±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  23
• 可旋转键数：
  1
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.05
• 拓扑面积：
  44.1
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 海关编码：
  2933990090

反应信息

• 作为产物：
  描述：

  2-(4-methoxy-2-nitro-phenyl)-benz[de]isoquinoline-1,3-dione 在 盐酸 、 tin(ll) chloride 作用下， 生成 分散黄71
  参考文献：
  名称：

  Okazaki, Yuki Gosei Kagaku Kyokaishi, 1955, vol. 13, p. 228,229

  摘要：

  DOI：

文献信息

• Benzimidazole Derivatives: Synthesis, Physical Properties, and n-Type Semiconducting Properties
  作者：Masashi Mamada、César Pérez-Bolívar、Daisuke Kumaki、Nina A. Esipenko、Shizuo Tokito、Pavel Anzenbacher

  DOI：10.1002/chem.201403058

  日期：2014.9.8

  A series of new benzimidazole derivatives were synthesized by the solid‐state condensation and direct sublimation (SSC‐DS) method and their physical properties were investigated. The reaction yields and product stability were significantly affected by the identity of the diamine and anhydride substituents. On the other hand, the substituents of the benzimidazole ring allowed fine tuning of the emission

  通过固态缩合和直接升华（SSC-DS）方法合成了一系列新的苯并咪唑衍生物，并研究了它们的物理性质。二胺和酸酐取代基的身份显着影响反应产率和产物稳定性。另一方面，苯并咪唑环的取代基可以对发射最大值，荧光量子产率和氧化还原电位进行微调。通过循环伏安法在氧化铟锡（ITO）上的膜中估算HOMO-LUMO的水平，并将其与其他方法获得的值进行比较。所描述的苯并咪唑显示出高结晶度，这归因于高平面度以及碳与杂原子之间的相互作用。这些化合物在有机场效应晶体管（OFET）中表现出n型半导体行为。-2  cm 2  V -1  s -1。
• Pourjavadi, Ali; Marandi, Gholam Bagheri, Journal of Chemical Research - Part S, 2001, # 11, p. 485 - 487
  作者：Pourjavadi, Ali、Marandi, Gholam Bagheri

  DOI：——

  日期：——
• One-step synthesis, characterization and X-ray analysis of benzo[de]benzo[4,5]imidazo[2,1-a]isoquinolin-7-ones
  作者：Lihua Lu、Liang He

  DOI：10.1016/j.molstruc.2012.05.044

  日期：2012.10

  Two isomeric compounds of methoxy substituted benzo[de]benzo[4,5]imidazo[2,1-a] -isoquinolin-7-one were obtained from the one-step ring closure reaction of 2-(2-acetamino-5-methoxyphenyl)benzo[de]isoquinoline-1,3-dione under acidic condition. Their structures were characterized by using HRMS, NMR spectra analyses together with single crystal X-ray diffraction. Compound 2 crystallizes in the monoclinic P2 (1)/n space group with the crystal cell parameters a = 8.3311(11) angstrom, b = 7.6646(10) angstrom, c = 21.201(2) angstrom, alpha = 90.00 degrees, beta = 95.7380(10)degrees, gamma = 90.00 degrees, V = 1347.0(3) angstrom(3) and Z = 4. Compound 3 crystallizes in the monoclinic space group P2 (1)/c with the crystal cell parameters a = 3.8270(3) angstrom, b = 15.8361(14) angstrom, c = 28.559(3) angstrom, alpha = 90.00 degrees, beta = 94.1090(10)degrees, gamma = 90.00 degrees, V = 1726.4(3) angstrom(3) and Z = 4. X-ray results indicated that it exist non-classically intermolecular interactions in the molecules of the two compounds. The substitution position of methoxy group has no obvious influence on the whole molecular planarity, but results in great different formation modes of their intermolecular interactions and structural stabilization. (C) 2012 Elsevier B.V. All rights reserved.
• Okazaki, Yuki Gosei Kagaku Kyokaishi, 1955, vol. 13, p. 228,229
  作者：Okazaki

  DOI：——

  日期：——