3’,4’,5’-Trichloroacetophenone | 35981-65-8

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 3’,4’,5’-Trichloroacetophenone
• 英文别名: 3,4,5-Trichloroacetophenone；3,4,5-Trichlor-acetophenon；1-(3,4,5-Trichlorophenyl)ethanone
• CAS: 35981-65-8
• 化学式: C₈H₅Cl₃O
• 分子量: 223.486
• InChiKey: YFIHAWSUYAGEPD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  17.1
• 氢给体数：
  0
• 氢受体数：
  1

安全信息

• 危险性防范说明：
  P261,P264,P271,P280,P302+P352,P304+P340,P305+P351+P338,P312,P362,P403+P233,P501
• 危险性描述：
  H315,H319,H335

反应信息

• 作为反应物：
  描述：

  3’,4’,5’-Trichloroacetophenone 在 sodium hypochlorite 作用下， 生成 3,4,5-三氯苯甲酸
  参考文献：
  名称：

  Greiner,G. et al., Chimica Therapeutica, 1966, vol. 1, p. 408 - 414

  摘要：

  DOI：
• 作为产物：
  描述：

  1-(3,4,5-trichlorophenyl)ethanol 生成 3’,4’,5’-Trichloroacetophenone
  参考文献：
  名称：

  Heterocyclic pesticidal compounds

  摘要：

  化学式（I）##STR1##中含有10至27个碳原子，其中m和n分别选自0、1和2；R.sup.2a为氢、甲基或乙基；R.sup.2b为乙炔或含有3至18个碳原子且为基团R.sup.7，其中R.sup.7为C.sub.1-13非芳香烃基团，可选择地被氰基或C.sub.1-4羰基烷氧基团取代和/或被一个或两个羟基取代和/或被一个到五个相同或不同的卤原子取代和/或被一个到三个相同或不同的基团R.sup.8取代，每个基团R.sup.8含有一个到四个相同或不同的杂原子，这些杂原子选自氧、硫、氮和硅，1至10个碳原子和可选择地1至6个氟或氯原子，或R.sup.2b为被氰基取代的6元芳环和/或被一个到三个基团R.sup.8取代和/或为基团--C.tbd.CH、--C.tbd.C-R.sup.7或C.tbd.C-卤基取代和/或被一个到五个卤原子取代和/或被一个到三个C.sub.1-4卤代烷基团取代，其中R.sup.7和R.sup.8如前所定义；R.sup.4和R.sup.6相同或不同，选自氢、甲基、三氟甲基或氰基；R.sup.5为氢或甲基，前提是R.sup.2b不是丙基或丁基，描述了具有杀虫活性的化合物，特别是对节肢动物害虫。还公开了含有化合物（I）的杀虫配方，其在害虫控制中的使用以及其制备方法。

  公开号：

  US05502073A1

文献信息

• The effect of chlorine and fluorine substitutions on tuning the ionization potential of benzoate-bridged paddlewheel diruthenium(<scp>ii</scp>, <scp>ii</scp>) complexes
  作者：Wataru Kosaka、Masahisa Itoh、Hitoshi Miyasaka

  DOI：10.1039/c5dt00505a

  日期：——

  A series of paddlewheel diruthenium(ii, ii) complexes with various chlorine- and fluorine-substituted benzoate ligands was summarized in viewpoints of their electrochemistry and HOMO level.

  一系列带有不同氯和氟取代苯甲酸配体的双钌（II，II）桨轮配合物的电化学和HOMO能级观点被总结了。
• Dihydropyrazoles containing morpholine: design, synthesis and bioassay testing as potent antimicrobial agents
  作者：Peng-Fei Wang、Han-Yue Qiu、Jun-Ting Ma、Xiao-Qiang Yan、Hai-Bin Gong、Zhong-Chang Wang、Hai-Liang Zhu

  DOI：10.1039/c4ra15201h

  日期：——

  A series of dihydropyrazole derivatives were designed and synthesized as antimicrobial agents. In both docking simulation and bioassay tests, these compounds showed potent S. aureus TyrRS enzyme inhibition activity.

  一系列二氢吡唑醇衍生物被设计并合成为抗微生物药剂。在对接模拟和生物测定测试中，这些化合物表现出强效的金黄色葡萄球菌TyrRS酶抑制活性。
• METHOD FOR PRODUCTION OF 3-HYDROXYPROPAN-1-ONE COMPOUND, METHOD FOR PRODUCTION OF 2-PROPEN-1-ONE COMPOUND AND METHOD FOR PRODUCTION OF ISOXAZOLINE COMPOUND
  申请人：NISSAN CHEMICAL INDUSTRIES, LTD.

  公开号：US20150119576A1

  公开（公告）日：2015-04-30

  There is provided a novel intermediate for producing pesticides. A method for producing the compound of Formula (3) comprises reacting an aromatic ketone compound of Formula (4) and a substituted acetophenone compound of Formula (5) as starting raw materials in an organic solvent or water in the presence or absence of an additive in the presence of a base in a suspended state. A method may comprise dehydrating the compound of Formula (3). A method for producing compound (2) in one step comprises reacting compound (4) and compound (5) to obtain compound (3). Further, a method for producing an isoxazoline compound of Formula (1) comprises reacting compound (2) and a hydroxylamine in an aliphatic or an aromatic hydrocarbon solvent which is optionally substituted by a halogen atom by adding an additive selected from a phase-transfer catalyst, a C 1 -C 6 alcohol and an aprotic polar solvent in the presence of a base and water.

  提供了一种用于生产杀虫剂的新型中间体。一种制备化合物（3）的方法包括在有机溶剂或水中，在存在或不存在添加剂的情况下，在悬浮状态下，在碱的存在下，以芳香酮化合物（4）和取代的苯乙酮化合物（5）作为起始原料进行反应。该方法可以包括脱水化合物（3）。制备化合物（2）的一步法包括将化合物（4）和化合物（5）反应以获得化合物（3）。此外，制备式（1）的异噁唑烷化合物的方法包括在脂肪族或芳香族碳氢溶剂中，通过在存在碱和水的情况下添加相转移催化剂、C1-C6醇和无水极性溶剂中选择的添加剂，将化合物（2）和羟肟反应。
• Novel heterocyclic pesticidal compounds
  申请人：THE WELLCOME FOUNDATION LIMITED

  公开号：EP0294229A2

  公开（公告）日：1988-12-07

  Compounds of the formula (I) which contain between 10 and 27 carbon atoms, and wherein m and n are independently selected from 0, 1 and 2; R2a is hydrogen, methyl, or ethyl; R2b is acetylene or contains between 3 and 18 carbon atoms and is a group R7, wherein R7 is a C1-13 non-aromatic hydrocarbyl group, optionally substituted by a cyano or Ci-4 carbalkoxy group and/or by one or two hydroxy groups and/or by one to five halo atoms which are the same or different and/or by one to three groups R8 which are the same or different and each contain one to four hetero atoms, which are the same or different and are chosen from oxygen, sulphur, nitrogen and silicon, 1 to 10 carbon atoms and optionally 1 to 6 fluoro or chloro atoms or R2b is a 6-membered aromatic ring substituted by cyano and/or by one to three groups R8 and/or by a group -C≡CH, -C≡C-R7 or C≡C-halo and/or by one to five halo atoms and/or by one to three Ci-4 haloalkyl groups wherein R7 and R8 are as hereinbefore defined; R4 and R6 are the same or different and are chosen from hydrogen, methyl, trifluoromethyl or cyano; and R5 is hydrogen or methyl provided that R2b is not propyl or butyl are described which have pesticidal activity, particularly against arthropod pests. Pesticidal formulations containing the compounds of the formula (I), their use in the corttrol of pests and method for their preparation are also disclosed,

  式 (I) 的化合物 其中 m 和 n 独立地选自 0、1 和 2； R2a 是氢、甲基或乙基；R2b 是炔基或含有 3 至 18 个碳原子且是基团 R7，其中 R7 是 C1-13 非芳香族烃基，任选被氰基或 Ci-4 碳烷氧基和/或一个或两个羟基和/或一至五个相同或不同的卤原子和/或一至三个相同或不同且各含有一至四个杂原子的基团 R8 取代、或 R2b 是被氰基和/或被 1 至 3 个基团 R8 和/或被基团-C≡CH、-C≡C-R7 或 C≡C-halo 和/或被 1 至 5 个卤原子和/或被 1 至 3 个 Ci-4 卤烷基取代的 6 元芳香环，其中 R7 和 R8 如前定义；R4和R6相同或不同，选自氢、甲基、三氟甲基或氰基；R5为氢或甲基，但R2b不是丙基或丁基。还公开了含有式（I）化合物的杀虫制剂、其在防治害虫中的用途及其制备方法、
• Synthesis of dihydropyrazole sulphonamide derivatives that act as anti-cancer agents through COX-2 inhibition
  作者：Han-Yue Qiu、Peng-Fei Wang、Zhen Li、Jun-Ting Ma、Xiao-Ming Wang、Yong-Hua Yang、Hai-Liang Zhu

  DOI：10.1016/j.phrs.2015.12.025

  日期：2016.2

  COX-2 has long been exploited in the treatment of inflammation and relief of pain; however, research increasingly suggests COX-2 inhibitors might possess potential benefits to thwart tumour processes. In the present study, we designed a series of novel COX-2 inhibitors based on analysis of known inhibitors combined with an in silico scaffold modification strategy. A docking simulation combined with a primary screen in vitro were performed to filter for the lead compound, which was then substituted, synthesized and evaluated by a variety of bioassays. Derivative 4d was identified as a potent COX-2 enzyme inhibitor and exerted an anticancer effect through COX-2 inhibition. Further investigation confirmed that 4d could induce A549 cell apoptosis and arrest the cell cycle at the G2/M phase. Moreover, treatment with 4d reduced A549 cell adhesive ability and COX-2 expression. The morphological variation of treated cells was also visualized by confocal microscopy. Overall, the biological profile of 4d suggests that this compound may be developed as a potential anticancer agent. (C) 2015 Elsevier Ltd. All rights reserved.