2,4,5-涕丙酸甲酯 | 4841-20-7

• 物质功能分类: 分析化学 - 标准品 - 挥发性有机化合物(VOCs)
• 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: 2,4,5-涕丙酸甲酯
• 中文别名: 2-(2,4,5-三氯苯氧基)丙酸甲酯；甲基2-(2,4,5-三氯苯氧基)丙酸；涕丙酸®甲酯
• 英文名称: 2-(2,4,5-Trichlor-phenoxy)-propionsaeure-methylester
• 英文别名: Methyl 2-(2,4,5-trichlorophenoxy)propanoate
• CAS: 4841-20-7；149948-68-5；149948-79-8
• 化学式: C₁₀H₉Cl₃O₃
• mdl: MFCD00055246
• 分子量: 283.539
• InChiKey: YTAXYXOJOYIQQO-UHFFFAOYSA-N

物化性质

• 沸点：
  337.3±37.0 °C(Predicted)
• 密度：
  1.399±0.06 g/cm3(Predicted)
• 闪点：
  -26 °C
• 保留指数：
  1705;1733;1712;1716;1709;1739.4;1740.8

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  16
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  35.5
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险等级：
  6.1(b)
• 危险品标志：
  Xn,F,N
• 安全说明：
  S16,S26,S29,S33,S36/37,S60,S61,S62,S9
• 危险类别码：
  R67,R38,R36,R22,R50/53,R11,R51/53,R62,R65,R48/20
• WGK Germany：
  3
• 包装等级：
  III
• 危险类别：
  6.1(b)
• 危险品运输编号：
  UN 2588

反应信息

• 作为反应物：
  描述：

  2,4,5-涕丙酸甲酯 在 一水合肼 、 溶剂黄146 作用下， 以 乙醇 为溶剂， 反应 5.0h， 生成 2-(2,4,5-trichlorophenoxy)-N'-(1-p-tolylethylidene)propanehydrazide
  参考文献：
  名称：

  Design, synthesis and molecular modelling of novel 4-thiazolidinones of potential activity against Gram positive bacteria

  摘要：

  A series of novel 4-thiazolidinones (2-21) incorporating 2-(2,4,5-trichlorophenoxy)propanamide was synthesised. Reaction of 2-(2,4,5-trichlorophenoxy)propanohydrazide (1) with the corresponding carbonyl compounds afforded 2-(2,4,5-trichlorophenoxy)propanehydrazide hydrazones (2-11) which upon reaction with thioglycolic acid revealed 4-thiazolidinone derivatives (12-21). Structure elucidation of the synthesised compounds was done based on analytical and spectral data. The newly synthesised compounds were evaluated for their antimicrobial activity. Compounds 13 and 17 showed the equipotent activity with MIC value 6.25 mu g ml(-1) compared with chloramphenicol as reference drug. Docking studies of the promising compounds was done on MurB using Dock6.4 docking program to study their observed activity.

  DOI：

  10.1007/s00044-012-0115-x
• 作为产物：
  描述：

  2-(2,4,5-trichloro-phenoxy)-propionyl chloride 生成 2,4,5-涕丙酸甲酯
  参考文献：
  名称：

  酯酶对2-（氯苯氧基）丙酸酯的对映选择性水解。

  摘要：

  发现α-胰凝乳蛋白酶，猪肝酯酶和猪胰或脂肪酶对外消旋2-（单，二和三氯苯氧基）-丙酸甲酯的酶促水解作用差到中等对映选择性。在大多数情况下，R酯优先水解。

  DOI：

  10.1016/s0040-4039(00)96590-0

文献信息

• Chemoenzymatic Synthesis of Enantioenriched ( <i>R</i> )‐ and ( <i>S</i> )‐Aryloxyalkanoic Herbicides
  作者：Danilo Colombo、Alessia Albergati、Erica E. Ferrandi、Davide Tessaro、Francesco G. Gatti、Elisabetta Brenna、Daniela Monti、Fabio Parmeggiani

  DOI：10.1002/ejoc.202200609

  日期：2022.7.7

  A versatile and sustainable approach to one of the most commonly employed families of herbicides has been developed, which is based on a biocatalytic reductive dehalogenation followed by simple chemical manipulations. A range of commercially relevant target molecules have been obtained in good yield and moderate to excellent enantioselectivity (to either enantiomer), without chromatographic purifications

  对于最常用的除草剂家族之一，已经开发出一种通用且可持续的方法，该方法基于生物催化还原脱卤，然后进行简单的化学操作。一系列商业相关的目标分子已经以良好的收率和中等至极好的对映选择性（对任一对映异构体）获得，无需色谱纯化和使用粗酶制剂。
• Electronic ID database and detection method for pesticide compounds in edible Agro-products based on GC-Q-Orbitrap
  申请人：CHINESE ACADEMY OF INSPECTION AND QUARANTINE

  公开号：US11181512B2

  公开（公告）日：2021-11-23

  Disclosed is an electronic ID database and detection method for pesticide compounds in edible agro-products based on GC-Q-Orbitrap. The electronic ID database includes a collection of various pesticide compounds electronic ID information and is sorted according to retention time in the electronic ID. The electronic ID contains pesticide compounds information, retention time, mass spectrum, fragment ions information and intelligent matching value. The detection method includes sample pretreatment procedures, setting GC-Q-Orbitrap operating conditions and screening procedures for pesticide residues in samples, wherein setting GC-Q-Orbitrap operating conditions includes setting suitable chromatography and mass spectrometry conditions. In pesticide residue screening procedures, firstly, the retention time is used to find out pesticide compounds in electronic ID database. If there is a match, the corresponding electronic ID information is extracted. Then the intelligent matching value is compared, if it is less than threshold value, the result is recorded and displayed, and the screening is completed.

  本发明公开了一种基于 GC-Q-Orbitrap 的食用农产品中农药化合物电子 ID 数据库和检测方法。电子标识数据库包括各种农药化合物电子标识信息的集合，并根据电子标识中的保留时间进行排序。电子 ID 包含农药化合物信息、保留时间、质谱、碎片离子信息和智能匹配值。检测方法包括样品前处理程序、GC-Q-Orbitrap 操作条件设置和样品中农药残留筛选程序，其中 GC-Q-Orbitrap 操作条件设置包括设置合适的色谱和质谱条件。在农药残留筛选程序中，首先利用保留时间在电子 ID 数据库中查找农药化合物。如果匹配，则提取相应的电子 ID 信息。然后比较智能匹配值，如果小于阈值，则记录并显示结果，完成筛选。
• DERNONCOUR, ROXANE;AZERAD, ROBERT, TETRAHEDRON LETT., 28,(1987) N 40, 4661-4664
  作者：DERNONCOUR, ROXANE、AZERAD, ROBERT

  DOI：——

  日期：——
• ELECTRONIC ID DATABASE AND DETECTION METHOD FOR PESTICIDE COMPOUNDS IN EDIBLE AGRO-PRODUCTS BASED ON GC-Q-ORBITRAP
  申请人：CHINESE ACADEMY OF INSPECTION AND QUARANTINE

  公开号：US20210285921A1

  公开（公告）日：2021-09-16

  Disclosed is an electronic ID database and detection method for pesticide compounds in edible agro-products based on GC-Q-Orbitrap. The electronic ID database includes a collection of various pesticide compounds electronic ID information and is sorted according to retention time in the electronic ID. The electronic ID contains pesticide compounds information, retention time, mass spectrum, fragment ions information and intelligent matching value. The detection method includes sample pre-treatment procedures, setting GC-Q-Orbitrap operating conditions and screening procedures for pesticide residues in samples, wherein setting GC-Q-Orbitrap operating conditions includes setting suitable chromatography and mass spectrometry conditions. In pesticide residue screening procedures, firstly, the retention time is used to find out pesticide compounds in electronic ID database. If there is a match, the corresponding electronic ID information is extracted. Then the intelligent matching value is compared, if it is less than threshold value, the result is recorded and displayed, and the screening is completed.
• Enantioselective hydrolysis of 2-(chlorophenoxy)propionic esters by esterases.
  作者：Roxane Dernoncour、Robert Azerad

  DOI：10.1016/s0040-4039(00)96590-0

  日期：1987.1

  Enzymatic hydrolysis of racemic 2-(mono-,di- and trichlorophenoxy)-propionic acids methyl esters by α-chymotrypsin, pig liver esterase and porcine pancreatic or lipases was found to be poorly to moderately enantioselective; in most cases, the R-ester was preferentially hydrolyzed.

  发现α-胰凝乳蛋白酶，猪肝酯酶和猪胰或脂肪酶对外消旋2-（单，二和三氯苯氧基）-丙酸甲酯的酶促水解作用差到中等对映选择性。在大多数情况下，R酯优先水解。

表征谱图