3-氟-4-甲氧基苯甲酸甲酯 | 369-30-2

• 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: 3-氟-4-甲氧基苯甲酸甲酯
• 英文名称: methyl 3-fluoro-4-methoxybenzoate
• CAS: 369-30-2
• 化学式: C₉H₉FO₃
• mdl: MFCD00215839
• 分子量: 184.167
• InChiKey: MIKOKYAREMINFF-UHFFFAOYSA-N

物化性质

• 熔点：
  70-71℃
• 沸点：
  264℃
• 密度：
  1.184
• 闪点：
  110℃

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  13
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.222
• 拓扑面积：
  35.5
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 海关编码：
  2918990090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Methyl 3-fluoro-4-methoxybenzoate
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: Methyl 3-fluoro-4-methoxybenzoate
CAS number: 369-30-2

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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: C9H9FO3
Molecular weight: 184.2

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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.

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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：

  3-氟-4-甲氧基苯甲酸甲酯 在 一水合肼 作用下， 反应 2.0h， 以39.68%的产率得到3-fluoro-4-methoxybenzohydrazide
  参考文献：
  名称：

  AMINO ALCOHOL DERIVATIVE, PHARMACEUTICAL COMPOSITION AND APPLICATION THEREOF

  摘要：

  本发明属于医学领域，具体公开了由式I表示的氨基醇衍生物，其药学上可接受的盐、溶剂合物、多型或前药。此外，本发明还公开了包括上述物质的药物组合物，以及该物质在制备用于预防和治疗免疫性炎症性疾病或与免疫功能相关的疾病或病症，如多发性硬化症、肌萎缩侧索硬化症、慢性炎性脱髓鞘性多发性神经病、系统性红斑狼疮、类风湿关节炎、溃疡性结肠炎、牛皮癣、多发性肌炎等药物的制备中的用途。

  公开号：

  US20210347745A1
• 作为产物：
  描述：

  alkaline earth salt of/the/ methylsulfuric acid 在 tetrafluoroboric acid 作用下， 生成 3-氟-4-甲氧基苯甲酸甲酯
  参考文献：
  名称：

  The Synthesis of 3',5'-Difluoro-dl-thyronine and 3,5-Diiodo-3',5'-difluoro-dl-thyronine

  摘要：

  DOI：

  10.1021/ja01853a051

文献信息

• AMINO ALCOHOL DERIVATIVE, PHARMACEUTICAL COMPOSITION AND APPLICATION THEREOF
  申请人：Beijing Foreland Pharma Co., Ltd.

  公开号：US20210347745A1

  公开（公告）日：2021-11-11

  The present invention belongs to the field of medicine, and specifically discloses an amino alcohol derivative represented by Formula I, a pharmaceutically acceptable salt, solvate, polymorph or prodrug thereof. In addition, the present invention also discloses a pharmaceutical composition comprising the above substances, and a use of the substance in the preparation of a medicament for the prevention and treatment of an immune inflammatory disease, or a disease or condition associated with immunological competence such as multiple sclerosis, ALS, CIDP, systemic lupus erythematosus, rheumatoid arthritis, ulcerative colitis, psoriasis, polymyositis, etc.

  本发明属于医学领域，具体公开了由式I表示的氨基醇衍生物，其药学上可接受的盐、溶剂合物、多型或前药。此外，本发明还公开了包括上述物质的药物组合物，以及该物质在制备用于预防和治疗免疫性炎症性疾病或与免疫功能相关的疾病或病症，如多发性硬化症、肌萎缩侧索硬化症、慢性炎性脱髓鞘性多发性神经病、系统性红斑狼疮、类风湿关节炎、溃疡性结肠炎、牛皮癣、多发性肌炎等药物的制备中的用途。
• Elemental fluorine Part 12. Fluorination of 1,4-disubstituted aromatic compounds
  作者：Richard D. Chambers、John Hutchinson、Matthew E. Sparrowhawk、Graham Sandford、John S. Moilliet、Julie Thomson

  DOI：10.1016/s0022-1139(99)00238-9

  日期：2000.3

  Direct fluorination of a series of 1,4-disubstituted benzene derivatives in acid reaction media at convenient temperature leads, in many cases, to selectively fluorinated aromatic products in preparatively useful conversions and yields.

  在酸性反应介质中，在方便的温度下，将一系列的1,4-二取代的苯衍生物进行直接氟化，在许多情况下，会以制备上有用的转化率和收率选择性地氟化芳族产物。
• [EN] TROPANE COMPOUNDS<br/>[FR] COMPOSÉS DE TROPANE
  申请人：EXELIXIS INC

  公开号：WO2009055077A1

  公开（公告）日：2009-04-30

  A compound according to Formula I or II: (I) or (II) wherein R1, R1b, R2, L1, and L2 and L2b are as defined in the specification, pharmaceutical compositions thereof, and methods of use thereof.

  根据公式I或II的化合物：（I）或（II），其中R1、R1b、R2、L1和L2以及L2b的定义如规范中所述，以及其药物组合物和使用方法。
• 아민기 및 [18F]플루오르가 도입된 뇌신경염증 진단용 양성자방출단층촬영 방사성화합물.
  申请人：Gachon University of Industry-Academic cooperation Foundation 가천대학교 산학협력단(220040376324) BRN ▼129-82-07687

  公开号：KR20200059529A

  公开（公告）日：2020-05-29

  본 발명은 뇌신경염증 표적 양성자방출단층촬영(PET, Positron Emission Tomography)에 사용되는 방사성 화합물에 관한 것이다. 본 발명 화합물은 아민기 및 [F]플루오르가 도입된 PET용 방사성 화합물을 포함한다. 본 발명에 따르면, 다양한 모핵구조에 [F]플루오르페닐(또는 [F]플루오르알킬) 및 최적화된 아미드기가 도입된 신규 뇌신경염증 표적용 PET 방사성 화합물을 개발하여 뇌신경염증 진단에 사용함으로써, 높은 TSPO 친화도를 나타내어 뇌신경염증 영상을 위한 이상적인 약동학적 정보를 제공할 수 있는 효과가 있다.

  本发明涉及用于脑神经炎症靶向正电子发射断层扫描（PET，Positron Emission Tomography）的放射性化合物。该发明的化合物包括引入了氨基和[F]氟的PET放射性化合物。根据本发明，开发了引入了[F]氟苯基（或[F]氟烷基）和经过优化的酰胺基的新型脑神经炎症靶向PET放射性化合物，用于诊断脑神经炎症，具有高TSPO亲和力，能够提供用于脑神经炎症成像的理想动力学信息。
• Tropane compounds
  申请人：Exelixis, Inc.

  公开号：US08012956B2

  公开（公告）日：2011-09-06

  A compound according to Formula I or II: wherein R1, R1b, R2, L1, and L2 and L2b are as defined in the specification, pharmaceutical compositions thereof, and methods of use thereof.

  一种根据公式I或II的化合物：其中R1、R1b、R2、L1和L2和L2b如规范中所定义，其药物组成物和使用方法。