Pentachlorbenzoesaeure-methylester | 51877-62-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: Pentachlorbenzoesaeure-methylester
• 英文别名: methyl pentachlorobenzoate；pentachloro-benzoic acid methyl ester；Pentachlor-benzoesaeure-methylester；Pentachlorbenzoesaeuremethylester；Methylpentachlorbenzoat；Me-Pentachlorbenzoat；methyl 2,3,4,5,6-pentachlorobenzoate
• CAS: 51877-62-4
• 化学式: C₈H₃Cl₅O₂
• 分子量: 308.376
• InChiKey: GMJLEFPTCWSZNE-UHFFFAOYSA-N

物化性质

• 熔点：
  97 °C
• 沸点：
  124-126 °C(Press: 0.3 Torr)
• 密度：
  1.648±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.2
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  五氯苯乙酮 、 Pentachlorbenzoesaeure-methylester 在 sodium hydride 作用下， 以 二甲基亚砜 为溶剂， 反应 4.67h， 以79%的产率得到1,3-di(pentachlorophenyl)-1,3-propanedione
  参考文献：
  名称：

  金属配合物、聚合物、混合物、组合物及有机电子器件

  摘要：

  本发明公开了一种金属配合物、混合物、组合物及其有机电子器件。该金属配合物的结构如通式(I)所示，其作为空穴注入层、空穴传输层或发光层中的掺杂材料，用于有机电子发光器件中，能实现有机发光二极管低电压化和长寿命化。

  公开号：

  CN114369121A
• 作为产物：
  描述：

  在 甲酸 作用下， 反应 3.0h， 生成 Pentachlorbenzoesaeure-methylester
  参考文献：
  名称：

  Roedig,A. et al., Chemische Berichte, 1971, vol. 104, p. 3378 - 3394

  摘要：

  DOI：

文献信息

• Method for preparing aromatic compounds
  申请人：ROHM AND HAAS COMPANY

  公开号：EP0825173A1

  公开（公告）日：1998-02-25

  A method for synthesizing aromatic compounds by selectively dehalogenating aromatic starting materials is provided. Compounds may be prepared which are substituted with fluoro, chloro or bromo. The method may be used to remove halogen atoms from sites at which halogenation is not desired, and to form substantially pure halogenated compounds from mixtures of starting materials. The method uses a copper containing dehalogenation agent and an acid with the dehalogenation being controlled by a substituent such as a carboxylic acid, amide, ester, aldehyde, ketone or cyano on the aromatic ring.

  提供了一种通过选择性地脱卤芳香族起始材料来合成芳香族化合物的方法。可以制备被氟、氯或溴取代的化合物。该方法可用于从不需要卤素化的位置去除卤素原子，并从起始材料的混合物中形成基本上纯净的卤代化合物。该方法使用含有铜的脱卤素剂和酸，脱卤素作用通过芳香环上的取代基如羧酸、酰胺、酯、醛、酮或腈来控制。
• PENTACHLOROTROPOLONE AND 3-HYDROXYPENTACHLOROTROPONE
  作者：Kousuke Kusuda、Nobuya Hara、Robert West

  DOI：10.1246/cl.1982.1119

  日期：1982.8.5

  Pentachlorotropolone(3) was obtained by treatment of octachlorocycloheptatriene(1) with concentrated sulfuric acid. Chlorination of 3 in liquid chlorine afforded a perchlorinated seven-membered reductone(12). Photolysis of 4-hydroxypentachlorobicyclo [3.2.0]hepta-3,6-dien-2-one(18) gave 3-hydroxypentachlorotropone(19).

  五氯代托酚酮（3）是通过用浓硫酸处理八氯环庚三烯（1）得到的。将3在液氯中氯化得到了全氯化的七元还原酮（12）。光解4-羟基五氯二环[3.2.0]庚-3,6-二烯-2-酮（18）得到了3-羟基五氯托酚酮（19）。
• Reactions of Dimethoxycarbene with Cyclic Perchlorinated Olefins and Ketones
  作者：James A. Dunn、John Paul Pezacki、Michael J. McGlinchey、John Warkentin

  DOI：10.1021/jo9823846

  日期：1999.6.1

  Reactions of dimnethoxycarbene (2), a carbonyl group equivalent, with perchlorinated olefins and ketones were investigated. Thermolysis of 2,2-dimethoxy-5,5-dimethyl-Delta(3)-1,3,4-oxadiazoline (1) at 110 degrees C generated 2, which reacted with hexachlorocyclopentadiene (4), octachlorocycloheptatriene (12), octachlolobicyclo[3.2.0]hepta-3,6-diene (24), hexachlorotropone (28), hexachlorobicyclo[3.2.0]-hepta-3,6-dien-2-one (32), and tetrachloro-1,4-benzoquinone (35). Reactions of 2 with perchlorinated olefins 4, 12, and 24 led to esters or, in the case of 12, to a ketene acetal. Their formation is rationalized in terms of Michael-like addition and displacement (S(N)2' or S(N)2", if concerted) of allylic chlorine atoms by 2, yielding ion pairs that either dechloromethylate to esters or dechlorinate to a ketene acetal, In contrast, the reactions of 2 with unsaturated perchloroketones 28, 32, and 35 led to ring contraction, ring expansion, and aromatization, respectively. The products from these reactions are consistent with nucleophilic addition of 2 at the carbonyl moiety rather than Michael-type addition. Dimethoxycarbene-d(3) was used to show that demethylation in the latter reaction was intermolecular. Mechanisms for the different reaction courses are proposed.
• Kirpal; Kunze, Chemische Berichte, 1929, vol. 62, p. 2103,2105
  作者：Kirpal、Kunze

  DOI：——

  日期：——
• Octachlorocycloheptatriene and related compounds
  作者：Robert West、Kousuke Kusuda、V. N. Mallikarjuna Rao

  DOI：10.1021/ja00744a014

  日期：1971.7

表征谱图