2,4,5-三氯苯甲醚 | 6130-75-2

• 物质功能分类: 有机原料 - 醚类化合物及其衍生物
• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 中文名称: 2,4,5-三氯苯甲醚
• 英文名称: 2,4,5-trichloroanisole
• 英文别名: 2,4,5-trichloro-anisole；2,4,5-Trichlor-anisol；2.4.5-Trichlor-1-methoxy-benzol；Methyl-(2.4.5-trichlor-phenyl)-aether；1,2,4-trichloro-5-methoxy-benzene；<2,4,5-trichlor-phenyl>-methyl-aether；1,2,4-trichloro-5-methoxybenzene
• CAS: 6130-75-2
• 化学式: C₇H₅Cl₃O
• mdl: MFCD00129716
• 分子量: 211.475
• InChiKey: SXKBHOQOOGRFJF-UHFFFAOYSA-N

物化性质

• 熔点：
  77.5°C
• 沸点：
  303.65°C (rough estimate)
• 密度：
  1.4907 (rough estimate)
• 保留指数：
  1415;1429;1436;1423;1433;1447;1420;1407;1414.2

计算性质

• 辛醇/水分配系数(LogP)：
  4.2
• 重原子数：
  11
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.142
• 拓扑面积：
  9.2
• 氢给体数：
  0
• 氢受体数：
  1

安全信息

• 海关编码：
  2909309090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 1,2,4-Trichloro-5-methoxybenzene
Synonyms: 2,4,5-Trichloroanisole

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

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Section 3. Composition/information on ingredients.
Ingredient name: 1,2,4-Trichloro-5-methoxybenzene
CAS number: 6130-75-2

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Section 4. First aid measures
Skin contact: Immediately wash skin with copious amounts of water for at least 15 minutes while removing
contaminated clothing and shoes. If irritation persists, seek medical attention.
Eye contact: Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
attention.
Inhalation: Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
Ingestion: Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

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Section 5. Fire fighting measures
In the event of a fire involving this material, alone or in combination with other materials, use dry
powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
should be worn.

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Section 6. Accidental release measures
Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
standards.
Respiratory precaution: Wear approved mask/respirator
Hand precaution: Wear suitable gloves/gauntlets
Skin protection: Wear suitable protective clothing
Eye protection: Wear suitable eye protection
Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
for disposal. See section 12.
Environmental precautions: Do not allow material to enter drains or water courses.

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Section 7. Handling and storage
Handling: This product should be handled only by, or under the close supervision of, those properly qualified
in the handling and use of potentially hazardous chemicals, who should take into account the fire,
health and chemical hazard data given on this sheet.
Store in closed vessels.
Storage:

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Section 8. Exposure Controls / Personal protection
Engineering Controls: Use only in a chemical fume hood.
Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

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Section 9. Physical and chemical properties
Appearance: Not specified
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C7H5Cl3O
Molecular weight: 211.5

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Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide, hydrogen chloride.

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Section 11. Toxicological information
No data.

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Section 12. Ecological information
No data.

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Section 13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.

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Section 14. Transportation information
Non-harzardous for air and ground transportation.

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Section 15. Regulatory information
No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
Title III, Section 313.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  2,4,5-三氯苯甲醚 在 sodium methylate 、 sodium 作用下， 以 六甲基磷酰三胺 为溶剂， 反应 2.0h， 生成 3-甲氧基苯酚
  参考文献：
  名称：

  HMPA中未活化的芳基卤化物与甲醇钠的反应：酚，茴香醚和甲氧基酚的合成

  摘要：

  由于S N Ar过程，甲醇钠与HMPA中的二氯苯反应生成氯茴香醚。然后过量的MeONa通过S N 2反应使醚脱甲基，得到氯酚。用三氯苯和四氯苯可以将最初形成的氯茴香醚脱烷基化为氯酚，或者可以进一步取代生成氯二甲氧基苯；它们与过量的MeONa反应，得到氯甲氧基苯酚。在取代基的电子效应的基础上，介绍并讨论了用二，三和四氯苯的各种异构体获得的结果。

  DOI：

  10.1016/s0040-4020(01)97647-1
• 作为产物：
  描述：

  2,5-二氯苯酚 在 sodium hydroxide 、 氯 、 溶剂黄146 作用下， 生成 2,4,5-三氯苯甲醚
  参考文献：
  名称：

  �ber Dichlorphenole, Trichlorphenole und ihre Bromierungsprodukte

  摘要：

  DOI：

  10.1007/bf01532295

文献信息

• [EN] IONIC LIQUID SUPPORTED ORGANOTIN REAGENTS FOR THE MANUFACTURING OF RADIOPHARMACEUTICALS COMPOUNDS<br/>[FR] RÉACTIFS ORGANOSTANNIQUES SUPPORTÉS SUR LIQUIDE IONIQUE POUR LA PRODUCTION DE COMPOSÉS RADIOPHARMACEUTIQUES
  申请人：CENTRE NAT RECH SCIENT

  公开号：WO2015104300A1

  公开（公告）日：2015-07-16

  The present invention relates to an ionic liquid supported organotin reagent of formula (I). The invention further relates to a process for manufacturing the ionic liquid supported organotin reagent of formula (I) and to a process for manufacturing an halogenated or radio-halogenated compound using compound of formula (I). The invention also relates to a device for implementing the halogenating process of the invention and to a kit comprising the compound of formula (I).

  本发明涉及一种式（I）的离子液体支持的有机锡试剂。该发明还涉及一种制备式（I）的离子液体支持的有机锡试剂的方法，以及使用式（I）的化合物制备卤代或放射卤代化合物的方法。该发明还涉及一种用于实施本发明的卤化过程的装置，以及包括式（I）化合物的试剂盒。
• Ionic liquid supported organotin reagents for the manufacturing of radiopharmaceuticals compounds
  申请人：Centre National de la Recherche Scientifique (CNRS)

  公开号：EP2891657A1

  公开（公告）日：2015-07-08

  The present invention relates to a compound of formula (I) The invention further relates to a process for manufacturing the compound of formula (I) and to a process for manufacturing an halogenated or radio-halogenated compound using compound of formula (I). The invention also relates to a device for implementing the halogenating process of the invention and to a kit comprising the compound of formula (I).

  本发明涉及一种化合物，其化学式为（I）。本发明还涉及一种制造化学式（I）化合物的方法，以及利用化学式（I）化合物制造卤化或放射性卤化化合物的方法。本发明还涉及一种用于实施本发明的卤化过程的装置，以及包含化学式（I）化合物的试剂盒。
• Fungicidal Compounds, Method For the Production Thereof, And Use Thereof To Combat Damaging Fungi, And Agents Comprising The Same
  申请人：Rheinheimer Joachim

  公开号：US20100304966A1

  公开（公告）日：2010-12-02

  Compounds of the formula I in which the substituents have the meaning given in the description, processes for preparing these compounds, compositions comprising them and their use for controlling harmful fungi.

  该式化合物I的取代基在描述中给出其含义，制备这些化合物的方法，包含它们的组合物以及它们用于控制有害真菌的用途。
• (Polychlorophenoxy) methyl esters of thiocyanic acid
  申请人：The Dow Chemical Company

  公开号：US04087450A1

  公开（公告）日：1978-05-02

  (Polychlorophenoxy)methyl esters of thiocyanic acid of the formula ##STR1## WHEREIN X is hydrogen or chloro. The compounds are prepared by reacting substantially equimolar proportions of the appropriate polychloroanisole with phosphorous pentachloride at an elevated temperature to form the corresponding .alpha.,polychloroanisole and reacting the latter with potassium thiocyanate in an appropriate solvent at reflux temperature and recovering the (polychlorophenoxy)methyl ester of thiocyanic acid. The compounds have fungicidal and marine antifoulant activity.

  硫氰酸的多氯苯氧甲酯的化学式为##STR1## 其中X为氢或氯。该化合物通过在高温下将适当多氯苯酚与五氯化磷反应，形成相应的α-多氯苯酚，然后将后者与硫氰酸钾在适当溶剂中回流温度下反应，并回收多氯苯氧甲酯硫氰酸盐。这些化合物具有杀真菌和防污活性。
• Photochemical CCl bond activation of trichloroarenes by the rhenium complex (η5-C5Me5)Re(CO)3. X-ray structure of trans-(η5-C5Me5)Re(CO)2(2-methoxy-4,5-dichlorophenyl)chloride
  作者：Alvaro Aballay、Fernando Godoy、Gonzalo E Buono-Core、A.Hugo Klahn、Beatriz Oelckers、Marı́a Teresa Garland、Juan Carlos Muñoz

  DOI：10.1016/j.jorganchem.2003.08.042

  日期：2003.12

  Photochemical reaction of (η5-C5Me5)Re(CO)3, with 2,4,5-trichloroanisole and 3,4,5-trichlorotrifluoromethylbenzene yields (η5-C5Me5)Re(CO)2(C6H2Cl2(MeO))Cl (1) and (η5-C5Me5)Re(CO)2(C6H2Cl2(CF3))Cl, (2) formed by insertion of the fragment (η5-C5Me5)Re(CO)2 into the CCl bond of the chloroarenes. The CCl bond activation of trichloroanisole occurs at the chlorine ortho respect to the methoxy group as

  的光化学反应（η 5 -C 5我5）的Re（CO）3，具有2,4,5-三氯苯甲醚和3,4,5- trichlorotrifluoromethylbenzene产率（η 5 -C 5我5）的Re（CO）2（ c ^ 6 ħ 2氯2（MEO））氯（1）和（η 5 -C 5我5）的Re（CO）2（C 6 H ^ 2氯2（CF 3））氯，（2）通过插入形成该片段（η 5 -C 5我5）Re（CO）2进入氯代芳烃的CCl键。如1的X射线结构所示，三氯茴香醚的CCl键活化发生在甲氧基的邻位氯原子处。在与C反应的情况下6 ħ 2氯3（CF 3），1 H-NMR光谱表示只有CCl键元相对于CF 3基团被裂解。复杂1分离为反式异构体，而2是作为异构体的混合物（得到反式-2和顺-2）。这些配合物的立体化学已由IR和13 C-NMR光谱确定，并由X射线晶体学支持1。

表征谱图