1-氯-2,4,6-三(三氟甲基)苯 | 444-38-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 1-氯-2,4,6-三(三氟甲基)苯
• 英文名称: 1-chloro-2,4,6-tris(trifluoromethyl)benzene
• 英文别名: 1-Chlor-2,4,6-tris-(trifluormethyl)-benzol；2,4,6-tris(trifluoro-methyl)chlorobenzene；2-chloro-1,3,5-tris-trifluoromethyl-benzene；2-Chlor-1,3,5-tris-trifluormethyl-benzol；2-Chloro-1,3,5-tris(trifluoromethyl)benzene
• CAS: 444-38-2
• 化学式: C₉H₂ClF₉
• mdl: MFCD00474652
• 分子量: 316.554
• InChiKey: OLWJWIMWBGMZJY-UHFFFAOYSA-N

物化性质

• 熔点：
  -3.0 °C
• 沸点：
  152.4 °C(Press: 750 Torr)
• 密度：
  1.6316 g/cm3(Temp: 25 °C)

计算性质

• 辛醇/水分配系数(LogP)：
  5.2
• 重原子数：
  19
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.333
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  9

安全信息

• 危险品标志：
  Xi
• 海关编码：
  2903999090

反应信息

• 作为反应物：
  描述：

  1-氯-2,4,6-三(三氟甲基)苯 、 sodium dodecanethiolate 生成 dodecyl-(2,4,6-tris-trifluoromethyl-phenyl)-sulfide
  参考文献：
  名称：

  Alkylthio-(trifluoromethyl)-benzenes^1,2

  摘要：

  DOI：

  10.1021/ja01165a113
• 作为产物：
  描述：

  1,3,5-三(三氟甲基)苯 在 正丁基锂 、 氯 作用下， 以 乙醚 、 正己烷 为溶剂， 以66%的产率得到1-氯-2,4,6-三(三氟甲基)苯
  参考文献：
  名称：

  聚氟芳基有机金属化合物：XVII。2,4,6-三（三氟甲基）苯基锂，一种空间拥挤的体系

  摘要：

  锂衍生物（3）由1,3,5-三（三氟甲基）苯（2）生成，并且显示出明显的热稳定性。结果表明，在竞争丁基锂方面，2的酸性低于五氟苯。对反应性的初步调查显示，尽管系统拥挤，但2,4,6-三（三氟甲基）苯基锂（3）经历了多种转化，包括汞和铜衍生物的形成。

  DOI：

  10.1016/0022-328x(87)80383-2

文献信息

• TRANSITION METAL COMPLEX LIGAND AND OLEFIN POLYMERIZATION CATALYST CONTAINING TRANSITION METAL COMPLEX
  申请人：Sumitomo Chemical Company, Limited

  公开号：EP1683802A1

  公开（公告）日：2006-07-26

  The invention provides a transition metal complex of formula (3) below: wherein R1, R2, R3, R4, R5, R6, R7 and R8 are the same or different and each independently represents a hydrogen atom, a halogen atom or a substituted or unsubstituted alkyl group having 1 to 10 carbon atom(s); R5 represents a hydrogen atom, a fluorine atom or a substituted or unsubstituted alkyl group having 1 to 10 carbon atom(s); X1 represents a hydrogen atom, a halogen atom or a substituted or unsubstituted alkyl group having 1 to 10 carbon atom(s); L represents a balancing counter ion or neutral ligand similar to X1 that is bonding or coordinating to metal M; and q represents an integer of 0 or 1, and G20 represents any one of G21 to G 26 below: where A1 represents an element of Group 15 of the periodic table, wherein A1 in G23 represents an anion of an element of Group 15 of the periodic table, and A1 in G21 represents a nitrogen atom; R9,R14, R12, R13, R19, R20, R10, R11, R15, R16, R17, R18, R19, R20, R21 and R22 each independently represents, a hydrogen atom; or a substituted or unsubstituted alkyl groups having 1 to 10 carbon atom(s), and the line linking M and R20 represents that M is coordinated or linked to an element of Group 15 or 16 of the periodic table or to a fluorine atom constituting R20.

  本发明提供了下式（3）的过渡金属配合物： 其中 R1、R2、R3、R4、R5、R6、R7 和 R8 相同或不同，且各自独立地代表氢原子、卤素原子或具有 1 至 10 个碳原子的取代或未取代的烷基；R5 代表氢原子、氟原子或具有 1 至 10 个碳原子的取代或未取代的烷基；X1 代表氢原子、卤素原子或具有 1 至 10 个碳原子的取代或未取代的烷基； L 代表与 X1 类似的平衡配位离子或中性配位体，与金属 M 结合或配位；以及 q 代表 0 或 1 的整数，且 G20 代表下文 G21 至 G 26 中的任一个： 其中 A1 代表元素周期表中第 15 族元素，G23 中的 A1 代表元素周期表中第 15 族元素的阴离子，G21 中的 A1 代表氮原子； R9、R14、R12、R13、R19、R20、R10、R11、R15、R16、R17、R18、R19、R20、R21 和 R22 各自独立地代表、 一个氢原子；或 具有 1 至 10 个碳原子的取代或未取代的烷基，以及 连接 M 和 R20 的直线代表 M 与元素周期表中的第 15 或 16 族元素或构成 R20 的氟原子配位或连接。
• Transition metal complex ligand and olefin polymerization catalyst containing transition metal complex
  申请人：Sumitomo Chemical Company, Limited

  公开号：EP2272852A1

  公开（公告）日：2011-01-12

  The invention provides a transition metal complex of formula (3) below: wherein R1, R2, R3, R4, R5, R6, R7 and R8 are the same or different and each independently represents a hydrogen atom, a halogen atom or a substituted or unsubstituted alkyl group having 1 to 10 carbon atom(s); R5 represents a hydrogen atom, a fluorine atom or a substituted or unsubstituted alkyl group having 1 to 10 carbon atom(s); X1 represents a hydrogen atom, a halogen atom or a substituted or unsubstituted alkyl group having 1 to 10 carbon atom(s); L represents a balancing counter ion or neutral ligand similar to X1 that is bonding or coordinating to metal M; and q represents an integer of 0 or 1, and G20 represents any one of G21 to G 26 below: where A1 represent an element of Group 15 of the periodic table, wherein A1 in G23 represents an anion of an element of Group 15 of the periodic table, and A1 in G21 represents a nitrogen atom; R9, R14, R12, R13, R19, R20, R10, R11, R15, R16, R17, R18, R19, R20, R31 and R22 each independently represents, a hydrogen atom; or a substituted or unsubstituted alkyl groups having 1 to 10 carbon atom(s), and the line linking M and R20 represents that M is coordinated or linked to an element of Group 15 or 16 of the periodic table or to a fluorine atom constituting R20.

  本发明提供了下式（3）的过渡金属配合物： 其中 R1、R2、R3、R4、R5、R6、R7 和 R8 相同或不同，且各自独立地代表氢原子、卤素原子或具有 1 至 10 个碳原子的取代或未取代的烷基；R5 代表氢原子、氟原子或具有 1 至 10 个碳原子的取代或未取代的烷基；X1 代表氢原子、卤素原子或具有 1 至 10 个碳原子的取代或未取代的烷基； L 代表与 X1 类似的平衡配位离子或中性配位体，与金属 M 结合或配位；以及 q 代表 0 或 1 的整数，且 G20 代表下文 G21 至 G 26 中的任一个： 其中 A1 代表元素周期表中第 15 族元素，G23 中的 A1 代表元素周期表中第 15 族元素的阴离子，G21 中的 A1 代表氮原子； R9、R14、R12、R13、R19、R20、R10、R11、R15、R16、R17、R18、R19、R20、R31 和 R22 各自独立地代表、 一个氢原子；或 具有 1 至 10 个碳原子的取代或未取代的烷基，以及 连接 M 和 R20 的直线代表 M 与元素周期表中的第 15 或 16 族元素或构成 R20 的氟原子配位或连接。
• Redox-active dinitrodiphenylthioethers against Leishmania: Synthesis, structure–activity relationships and mechanism of action studies
  作者：Dawn A. Delfín、Rachel E. Morgan、Xiaohua Zhu、Karl A. Werbovetz

  DOI：10.1016/j.bmc.2008.11.031

  日期：2009.1

  BTB 06237 (2-[(2,4-dichloro-5-methylphenyl)sulfanyl]-1,3-dinitro-5-(trifluoromethyl)benzene), a compound previously identified through QSAR pharmacophore development and a virtual screen of the May-bridge database, possesses potent and selective activity against Leishmania parasites. In the present study, several analogs of BTB 06237 were synthesized and analyzed for activity against Leishmania axenic amastigotes, their ability to reduce the level of parasitemia in peritoneal macrophages, and their ability to generate reactive oxygen species (ROS) in L. donovani promastigotes. It was found that an aromatic ring must be present in the position occupied by the 2,4-dichloro-5-methylphenyl group in the lead compound, but changing the functional groups generally has little effect on the antileishmanial potency. Alterations to the 1,3-dinitro-5-(trifluoromethyl) benzene ring have more influence on antiparasitic activity with two aromatic nitro groups and a third electron-withdrawing group being required. This structural requirement corresponds with redox potential, the ability to generate ROS in the parasites, and dissipation of the mitochondrial membrane potential. Finally, we used this collection of data to design a new antileishmanial compound with strong activity in vitro and improved properties as an antileishmanial candidate. (C) 2008 Elsevier Ltd. All rights reserved.
• 2,4,6-Tris-(trifluoromethyl)-styrene¹
  作者：Earl T. McBee、Robert A. Sanford

  DOI：10.1021/ja01168a058

  日期：1950.12
• (Perhaloalkyl)benzenes
  作者：E. McBee、R. Leech

  DOI：10.1021/ie50447a634

  日期：1947.3