乙基 5-溴-2-(三氟甲氧基)苯甲酸 | 773135-66-3

• 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: 乙基 5-溴-2-(三氟甲氧基)苯甲酸
• 中文别名: 4-溴-2-三氟甲氧基苯甲酸乙酯；乙基5-溴-2-(三氟甲氧基)苯甲酸
• 英文名称: ethyl 5-bromo-2-(trifluoromethoxy)benzoate
• CAS: 773135-66-3
• 化学式: C₁₀H₈BrF₃O₃
• 分子量: 313.071
• InChiKey: SLKPMXBBJPIOPB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 重原子数：
  17
• 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：
  6

安全信息

• 海关编码：
  2918990090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Ethyl 5-bromo-2-(trifluoromethoxy)benzoate
Synonyms:

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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: Ethyl 5-bromo-2-(trifluoromethoxy)benzoate
CAS number: 773135-66-3

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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: C10H8BrF3O3
Molecular weight: 313.1

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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 fluoride, hydrogen bromide.

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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：

  乙基 5-溴-2-(三氟甲氧基)苯甲酸 在 一水合肼 作用下， 以 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 7.0h， 生成 2-[5-bromo-2-(trifluoromethoxy)phenyl][1,2,4]triazolo[1,5-c]quinazolin-5(6H)-one
  参考文献：
  名称：

  [EN] [1,2,4]TRIAZOLO[1,5-C]QUINAZOLIN-5-AMINES
  [FR] [1,2,4]TRIAZOLO[1,5-C]QUINAZOLIN-5-AMINES

  摘要：

  本发明涵盖了通式（I）中R1、R2、R3、R4、R5、R6、R7和R8如所定义的[1,2,4]三唑并[1,5-c]喹唑啉-5-胺化合物，以及制备所述化合物的方法，用于制备所述化合物的有用中间体化合物，包含所述化合物的药物组合物和组合物，以及利用所述化合物制造用于治疗或预防疾病的药物组合物，特别是癌症或与异常AHR信号传导相关的疾病，或与失调免疫反应或其他与异常AHR信号传导相关的疾病有关的情况，作为唯一药剂或与其他活性成分组合使用。

  公开号：

  WO2021028382A1
• 作为产物：
  描述：

  对溴三氟甲氧基苯 、 氰基甲酸乙酯 在 (2,2,6,6-tetramethylpiperidyl)2Mn*2MgCl₂*4LiCl 作用下， 以 四氢呋喃 为溶剂， 反应 10.0h， 以77%的产率得到乙基 5-溴-2-(三氟甲氧基)苯甲酸
  参考文献：
  名称：

  使用tmp2Mn⋅2MgCl2⋅4LiCl定向官能化芳烃和杂环化合物

  摘要：

  方便金属化程序：使用TMP定向manganation 2 Mn⋅2的MgCl 2 ⋅4的LiCl导致高产率的相应diorganomanganese试剂在0-25℃。值得注意的是，在这种金属化过程中，可以容忍许多功能以及敏​​感的杂环（参见方案）。有机锰物质与各种各样的亲电试剂反应并进行有效的氧化胺化反应。

  DOI：

  10.1002/anie.200903505

文献信息

• FUSED HETEROCYCLIC COMPOUNDS AS ION CHANNEL MODULATORS
  申请人：Corkey Britton

  公开号：US20110021521A1

  公开（公告）日：2011-01-27

  The present invention relates to compounds that are sodium channel inhibitors and to their use in the treatment of various disease states, including cardiovascular diseases and diabetes. In particular embodiments, the structure of the compounds is given by Formula I: wherein W 1 , W 2 , W 3 , R 1 , Q, X 1 , X 2 and X 3 are as described herein, to methods for the preparation and use of the compounds and to pharmaceutical compositions containing the same.

  本发明涉及一类钠通道抑制剂化合物，以及它们在治疗各种疾病状态中的应用，包括心血管疾病和糖尿病。具体实施例中，该化合物的结构由下式给出：其中W1、W2、W3、R1、Q、X1、X2和X3如本文所述，以及制备和使用该化合物的方法，以及含有该化合物的药物组合物。
• Fused heterocyclic compounds as ion channel modulators
  申请人：Corkey Britton

  公开号：US08952034B2

  公开（公告）日：2015-02-10

  The present invention relates to compounds that are sodium channel inhibitors and to their use in the treatment of various disease states, including cardiovascular diseases and diabetes. In particular embodiments, the structure of the compounds is given by Formula I: wherein W1, W2, W3, R1, Q, X1, X2 and X3 are as described herein, to methods for the preparation and use of the compounds and to pharmaceutical compositions containing the same.

  本发明涉及化合物，它们是钠通道抑制剂，并且用于治疗各种疾病状态，包括心血管疾病和糖尿病。在特定实施例中，该化合物的结构由公式I给出：其中W1、W2、W3、R1、Q、X1、X2和X3如本文所述，本发明还涉及制备和使用该化合物的方法以及含有该化合物的制药组合物。
• [1,2,4]TRIAZOLO[1,5-C]QUINAZOLIN-5-AMINES
  申请人：Bayer Aktiengesellschaft

  公开号：EP4013508A1

  公开（公告）日：2022-06-22
• US8754103B2
  申请人：——

  公开号：US8754103B2

  公开（公告）日：2014-06-17
• US8952034B2
  申请人：——

  公开号：US8952034B2

  公开（公告）日：2015-02-10