1,2,4-三氯-5-(2,5-二氯-4-甲氧基苯基)苯 | 60082-98-6

• 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: 1,2,4-三氯-5-(2,5-二氯-4-甲氧基苯基)苯
• 英文名称: 4'-methoxy-2,2',4,5,5'-pentachlorobiphenyl
• 英文别名: 4-methoxy-2,5,2',4',5'-pentachlorobiphenyl；4-Methoxy-2,2',4',5,5'-pentachlorobiphenyl；1,2,4-trichloro-5-(2,5-dichloro-4-methoxyphenyl)benzene
• CAS: 60082-98-6
• 化学式: C₁₃H₇Cl₅O
• 分子量: 356.463
• InChiKey: ASLFDTHUPXIGPF-UHFFFAOYSA-N

物化性质

• 沸点：
  403.3±45.0 °C(Predicted)
• 密度：
  1.494±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  6.5
• 重原子数：
  19
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  9.2
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为产物：
  描述：

  2,5-二氯苯甲醚 、 2,4,5-三氯苯胺 在 亚硝酸异戊酯 作用下， 反应 1.5h， 生成 1,2,4-三氯-5-(2,5-二氯-4-甲氧基苯基)苯
  参考文献：
  名称：

  Synthesis and mass spectrometry of some methoxylated PCB

  摘要：

  The syntheses of 46 methoxy-polychlorobiphenyls (MeO-CBs), containing 3 to 7 chlorine atoms, are described. The MeO-CBs were synthesized via the Cadogan diaryl coupling reaction of the appropriate polychloroaniline and polychloroanisole, or via the Ullmann coupling of a polychloroiodobenzene and 4-iodoanisole with subsequent chlorination of the isolated 4-MeO-CB product. The synthesized MeO-CBs were characterized by electron ionization (EI) mass spectrometry (MS) on an ion trap MS instrument and by EI and negative ion chemical ionization (NICI) on a quadrupole mass spectrometer.Both instruments gave similar EI spectra but the fragments were in general more abundant relative to the molecular ion, in the spectra obtained from the ion trap instrument. Characteristic fragmentation patterns were obtained by EI for ortho-, meta- and para-MeO-CBs, respectively, depending on the position of the MeO-group, with the exception of three meta-substituted MeO-heptaCBs, with a 3-MeO-2,4,6-trichloro-substitution pattern, that gave an abundant [M-15](+)-fragment, similar to para-substituted MeO-CBs. MS(NICI) of ortho-, meta- and para-MeO-CBs did not give any characteristic fragmentation patterns depending on the position of the MeO-group, except for ortho-substituted MeO-CBs that showed abundant fragments at [M-36]. The MS(NICI) gave approximately 10-50 times higher response for MeO-tetraCBs - MeO-heptaCBs than the MS(EI). The ion trap instrument (ITS40) has a somewhat lower detection-limit than the quadrupole MS when operated in the EI-mode.

  DOI：

  10.1016/0045-6535(95)00073-h

文献信息

• Reagents and method for detecting polychlorinated biphenyls
  申请人：Abbott Laboratories

  公开号：US05145790A1

  公开（公告）日：1992-09-08

  Reagents and an immunoassay for detecting the presence or amount of polychlorinated biphenyls in a test sample. The assay is performed by adding a known concentration of a tracer labeled with a detectable moiety and a known concentration of an analyte-specific antibody to a test sample to form a mixture, incubating the mixture to form labeled tracer-antibody and analyte-antibody complexes, and determining the presence or amount of tracer-antibody complexes formed as a measure of the presence or amount of analyte in the test sample. Reagents provided include tracers, immunogens and an additive compound useful in preventing non-specific binding of the polychlorinated biphenyls to proteins which may be present in the test sample. A kit for performing the assay also is provided.

  试剂和一种免疫测定用于检测测试样品中多氯联苯的存在或数量。该测定是通过向测试样品中添加已知浓度的带有可检测基团的示踪剂和已知浓度的特异性抗体来形成混合物，孵育混合物以形成标记的示踪剂-抗体和分析物-抗体复合物，并测定形成的示踪剂-抗体复合物的存在或数量作为测试样品中分析物存在或数量的测量。提供的试剂包括示踪剂、免疫原和一种有用的添加剂化合物，可防止多氯联苯与可能存在于测试样品中的蛋白质发生非特异性结合。还提供了用于执行该测定的试剂盒。
• Immunoassay for polychlorinated biphenyls
  申请人：Ecochem Research, Inc.

  公开号：US05538852A1

  公开（公告）日：1996-07-23

  A method for determining qualitatively or quantitatively the presence of polychlorinated biphenyl in a test sample. The method includes the steps of: providing a known quantity of antibodies to polychlorinated biphenyl; providing a competitor that will bind to said antibodies in competition with polychlorinated biphenyl and having a lower affinity to said antibodies than said antibodies have to polychlorinated biphenyl; incubating said antibodies and said competitor in the presence of a test sample; and detecting the presence of polychlorinated biphenyl in the test sample. The competitor used in this method has one of the following structures: ##STR1## wherein A is selected from the group consisting of --NH--, --S--, --O--, --CH.sub.2 --, --NH--C(O)--, --C(O)--NH--, --NH--C(O)--NH--, --NH--C(S)--NH--, --N(CH.sub.3)--, --N(CH.sub.3).sub.2 --, and --O--C(S)--NH--; B is preferably a single bond or an organic or inorganic group; C is selected from the group consisting of --CO.sub.2 H, --NH.sub.2, --CHO, and --OH; Y and Y' are selected from the group consisting of --H and --C1; n=0-5; p=0-3; and q=0-4.

  一种用于定性或定量检测测试样品中多氯联苯存在的方法。该方法包括以下步骤：提供已知量的多氯联苯抗体；提供一种竞争剂，该竞争剂将与多氯联苯竞争地结合到抗体上，并且对抗体的亲和力低于对多氯联苯的亲和力；在测试样品中孵育抗体和竞争剂；检测测试样品中多氯联苯的存在。该方法中使用的竞争剂具有以下结构之一：##STR1## 其中A选自--NH--，--S--，--O--，--CH.sub.2--，--NH--C(O)--，--C(O)--NH--，--NH--C(O)--NH--，--NH--C(S)--NH--，--N(CH.sub.3)--，--N(CH.sub.3).sub.2--和--O--C(S)--NH--的群组；B优选为单键或有机或无机基团；C选自--CO.sub.2H，--NH.sub.2，--CHO和--OH的群组；Y和Y'选自--H和--C1的群组；n=0-5；p=0-3；q=0-4。
• Immunoassay for toxic congeners of polychlorinated biphenyls
  申请人：Ecochem Research, Inc.

  公开号：US06204005B1

  公开（公告）日：2001-03-20

  The present invention provides a method for determining qualitatively or quantitatively the presence of toxic congeners of polychlorinated biphenyl in a test sample. The method includes the steps of: providing a known quantity of antibodies to the toxic polychlorinated biphenyl congener; providing a competitor that will bind to said antibodies in competition with the toxic polychlorinated biphenyl congener and having a lower affinity to said antibodies than said antibodies have to the toxic polychlorinated biphenyl congener; incubating said antibodies and said competitor in the presence of a test sample; and detecting the presence of the toxic polychlorinated biphenyl toxic congener in the test sample.

  本发明提供了一种用于定性或定量检测测试样品中多氯联苯毒性同系物的方法。该方法包括以下步骤：提供已知数量的抗体以检测毒性多氯联苯同系物；提供一个竞争物质，它会与毒性多氯联苯同系物竞争地结合到抗体上，并且具有比抗体对毒性多氯联苯同系物更低的亲和力；将抗体和竞争物质与测试样品一起孵育；检测测试样品中毒性多氯联苯毒性同系物的存在。
• Mannila, Erkki; Kolehmainen, Erkki; Rissanen, Kari, Acta Chemica Scandinavica, 1994, vol. 48, # 8, p. 684 - 688
  作者：Mannila, Erkki、Kolehmainen, Erkki、Rissanen, Kari

  DOI：——

  日期：——
• 2,2‘,4,5,5‘-Pentachlorobiphenyl:  Comparative Metabolism in Mink (<i>Mustela vison</i>) and Mouse
  作者：Eva Klasson Wehler、Lotta Hovander、Bert-Ove Lund

  DOI：10.1021/tx960112x

  日期：1996.1.1

  The metabolism of 14C-labeled 2,2',4,5,5'-pentachlorobiphenyl was studied in mink (Mustela vison) and, for comparison in the mouse (C57Bl). Both species were dosed orally and kept in metabolism cages for 5 days. Distribution in tissues and excretion rate were determined radiometrically, and metabolites were analyzed by GC/MS. Within 5 days, the mink excreted 17% of the dose, and the mouse excreted 74%, mainly via the feces. For both species, the excreted radioactivity consisted primarily of metabolites, a large proportion of which were covalently bound to macromolecules and to lipids. A smaller proportion consisted of water-soluble metabolites. Phenolic and, in trace amounts, methylsulfonyl metabolites were also excreted. In the mink, a salivary gland in the neck region demonstrated the highest concentration of radiolabeled material of all tissues examined (3 times higher than in adipose tissue and liver on a lipid weight basis). The radioactive material in the salivary gland consisted of the parent compound and phenolic and methylsulfonyl metabolites. In the mouse, the highest concentration of 14C was found in the lund and consisted of 4-methylsulfonyl-2,2',4',5,5'-pentachlorobiphenyl. Hydroxylated and methylsulfonyl metabolites were retained to various degrees in tissues of both species. The mink, but not the mouse, also formed metabolites that were hydroxylated in the trichlorinated phenyl ring.