4-methoxy-1-methyl-3-trifluoromethylbenzo[cd]azulen-8-one | 1198330-39-0

• 分子结构分类: 有机化合物 - 苯类化合物
• 英文名称: 4-methoxy-1-methyl-3-trifluoromethylbenzo[cd]azulen-8-one
• 英文别名: 1-Methyl-3-(trifluoromethyl)-4-methoxy-8H-benzo[cd]azulene-8-one；6-methoxy-2-methyl-5-(trifluoromethyl)tricyclo[6.4.1.04,13]trideca-1(12),2,4(13),5,7,9-hexaen-11-one
• CAS: 1198330-39-0
• 化学式: C₁₆H₁₁F₃O₂
• 分子量: 292.257
• InChiKey: BHQVGRMQTFYVMB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  21
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  8-isopropylidene-4-methoxy-1-methyl-3-trifluoromethyl-8H-benzo[cd]azulene 在 间氯过氧苯甲酸 作用下， 以 二氯甲烷 为溶剂， 以82%的产率得到4-methoxy-1-methyl-3-trifluoromethylbenzo[cd]azulen-8-one
  参考文献：
  名称：

  苯并[ cd ] azulene骨架：Azulene，Heptafulvene和tropone衍生物

  摘要：

  由于我们对蛋白激酶调节化合物的兴趣，我们开发了苯并[ cd ] azulenes的合成方法。通过使用非常常见的催化剂和试剂，例如t- BuOK，HCl和m CPBA，可将市售的愈创木酚分三步转化为三环tropone衍生物。愈创木烯的亲电子芳族取代反应在没有催化剂的情况下进行。复杂的单罐反应，转换1'-羟薁成三环heptafulvenes，最后，所述温和的氧化剂米CPBA裂解semicyclic C = C双键，得到tropones。

  DOI：

  10.1021/ol902283q

文献信息

• Mechanism of the Oxidation of Heptafulvenes to Tropones Studied by Online Mass Spectrometry and Density Functional Theory Calculations
  作者：Sofia M. E. Nilsson、Henning Henschel、Gianmario Scotti、Markus Haapala、Alexandros Kiriazis、Gustav Boije af Gennäs、Tapio Kotiaho、Jari Yli-Kauhaluoma

  DOI：10.1021/acs.joc.9b02078

  日期：2019.11.1

  experimental and theoretical investigations. The experimental studies were done by coupling a three-dimensional printed miniaturized reactor with an integrated electrospray ionization needle to a mass spectrometer. Using the experimentally observed ions as a basis, nine alternative reaction pathways were investigated with density functional theory calculations. The lowest energy reaction pathway starts with the

  我们已经通过实验和理论研究确定了最可能的将七氟戊烯氧化为相应的托品的反应机理。通过将三维打印的小型化反应器与集成的电喷雾电离针耦合到质谱仪上，进行了实验研究。以实验观察到的离子为基础，利用密度泛函理论计算研究了九种替代反应途径。最低的能量反应途径始于形成环氧化物，该环氧化物在加入第二当量的氧化物质间氯过氧苯甲酸时被打开。然后形成的加合物经历Criegee式重排以产生带正电荷的半缩酮，该半缩酮在去质子化时解离为丙酮和对苯二酚。全面的，
• ELECTROPHOTOGRAPHIC PHOTOSENSITIVE MEMBER, PROCESS CARTRIDGE AND ELECTROPHOTOGRAPHIC APPARATUS, AND GALLIUM PHTHALOCYANINE CRYSTAL
  申请人：CANON KABUSHIKI KAISHA

  公开号：US20150316863A1

  公开（公告）日：2015-11-05

  An electrophotographic photosensitive member is provided. The electrophotographic photosensitive member can output an image having few image defects due to a ghost phenomenon not only under a normal temperature and normal humidity environment but also even under a low temperature and low humidity environment, which is particularly a strict condition. A process cartridge and an electrophotographic apparatus having the electrophotographic photosensitive member are also provided. The electrophotographic photosensitive member has a support and a photosensitive layer formed on the support, wherein the photosensitive layer includes a gallium phthalocyanine crystal including a compound having a structure in which a 7-membered ring and a 5-membered ring are condensed to each other within the crystal.