2-氟-5-(羟基甲基)苯甲腈 | 227609-85-0

• 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-氟-5-(羟基甲基)苯甲腈
• 中文别名: 2-氟-5-甲醇苯甲腈；3-氰基-4-氟苄醇
• 英文名称: 2-fluoro-5-(hydroxymethyl)benzonitrile
• CAS: 227609-85-0
• 化学式: C₈H₆FNO
• 分子量: 151.14
• InChiKey: OOVBMNHJMJKTRH-UHFFFAOYSA-N

物化性质

• 沸点：
  284.5±25.0 °C(Predicted)
• 密度：
  1.27±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  11
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  44
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  2926909090
• 危险性防范说明：
  P280,P305+P351+P338
• 危险性描述：
  H302

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3-Cyano-4-fluorobenzyl alcohol
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: 3-Cyano-4-fluorobenzyl alcohol
CAS number: 227609-85-0

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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, refrigerated.
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: C8H6FNO
Molecular weight: 151.1

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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, nitrogen oxides, 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：

  2-氟-5-(羟基甲基)苯甲腈 在 水 、 sodium hydroxide 作用下， 生成 2-氟-5-(羟基甲基)苯甲酸
  参考文献：
  名称：

  一种奥拉帕利中间体杂质的制备方法

  摘要：

  本发明公开了一种奥拉帕利中间体杂质III及其制备方法和应用。本发明提供的化合物III可作为奥拉帕利中间体有关物质检测用的对照品，用于奥拉帕利原料药纯度控制。

  公开号：

  CN115385872A
• 作为产物：
  描述：

  3-氰基-4-氟苯甲酸 在 N,N'-羰基二咪唑 、 sodium tetrahydroborate 作用下， 以 四氢呋喃 为溶剂， 反应 16.5h， 以350 mg的产率得到2-氟-5-(羟基甲基)苯甲腈
  参考文献：
  名称：

  COMPOUNDS

  摘要：

  本发明涉及抑制Lp-PLA2活性的新化合物，以及它们的制备方法、含有它们的组合物，并且它们在治疗与Lp-PLA2活性相关的疾病中的应用，例如动脉粥样硬化、阿尔茨海默病。

  公开号：

  US20140213599A1
• 作为试剂：
  描述：

  硼氢化钠 、 2-氟-5-甲酰基苯腈 在 盐酸 、 乙酸乙酯 、 水 、 Brine 、 magnesium sulfate 、 2-氟-5-(羟基甲基)苯甲腈 作用下， 反应 1.0h， 以to give 4.726 g (99%) of 2-fluoro-5-(hydroxymethyl)benzonitrile (compound 18A) as a white solid的产率得到2-氟-5-(羟基甲基)苯甲腈
  参考文献：
  名称：

  GLUCOKINASE ACTIVATORS

  摘要：

  本发明提供了用于与葡萄糖激酶一起使用的化合物、制药组合物、试剂盒和方法，其中包括所述化合物中选自以下组的化合物：其中所述变量如本文所定义。

  公开号：

  US20070244169A1

文献信息

• METALLOENZYME INHIBITOR COMPOUNDS
  申请人：Hoekstra William J.

  公开号：US20120329788A1

  公开（公告）日：2012-12-27

  The instant invention describes compounds having metalloenzyme modulating activity, and methods of treating diseases, disorders or symptoms thereof mediated by such metalloenzymes.

  这项即时发明描述了具有金属酶调节活性的化合物，以及治疗由这些金属酶介导的疾病、疾病或症状的方法。
• [EN] METALLOENZYME INHIBITOR COMPOUNDS<br/>[FR] COMPOSÉS INHIBITEURS DE MÉTALLOENZYMES
  申请人：VIAMET PHARMACEUTICALS INC

  公开号：WO2013090210A1

  公开（公告）日：2013-06-20

  The instant invention describes compounds having metalloenzyme modulating activity, and methods of treating diseases, disorders or symptoms thereof mediated by such metalloenzymes.

  这项即时发明描述了具有金属酶调节活性的化合物，以及治疗由这些金属酶介导的疾病、疾病或症状的方法。
• [EN] PYRIMIDINE DERIVATIVES AS INHIBITORS OF PD1/PD-L1 ACTIVATION<br/>[FR] DÉRIVÉS DE PYRIMIDINE UTILISÉS EN TANT QU'INHIBITEURS DE L'ACTIVATION DE PD1/PD-L1
  申请人：JUBILANT BIOSYS LTD

  公开号：WO2019087214A1

  公开（公告）日：2019-05-09

  The compounds of Formula Ib, Formula Ia, and Formula I are described herein along with their polymorphs, stereoisomers, tautomers, prodrugs, solvates, and pharmaceutically acceptable salts thereof. The process of preparation of the compounds of Formula Ib, Formula Ia, and Formula I is also described. The compounds described herein, their polymorphs, stereoisomers, tautomers, prodrugs, solvates, and pharmaceutically acceptable salts thereof are 2-(benzyloxy)pyrimidine derivatives that are inhibitors of PD-1/PD-L1 activation.

  公式Ib、公式Ia和公式I的化合物及其多型体、立体异构体、互变异构体、前药、溶剂合物和其药用可接受盐在本文中进行描述。还描述了制备公式Ib、公式Ia和公式I化合物的过程。本文描述的化合物、其多型体、立体异构体、互变异构体、前药、溶剂合物和其药用可接受盐是PD-1/PD-L1激活的抑制剂，为2-(苄氧基)嘧啶衍生物。
• [EN] PD-1/PD-L1 INHIBITORS<br/>[FR] INHIBITEURS PD-1/PD-L1
  申请人：GILEAD SCIENCES INC

  公开号：WO2018195321A1

  公开（公告）日：2018-10-25

  Compounds according to formula (I), methods of using said compounds singly or in combination with additional agents and compositions of said compounds for the treatment of cancer are disclosed.

  根据公式（I）制备的化合物，以及使用这些化合物单独或与其他药剂结合的方法，以及用于治疗癌症的这些化合物的组合物被披露。
• [EN] COMPOUNDS<br/>[FR] COMPOSÉS
  申请人：GLAXOSMITHKLINE IP DEV LTD

  公开号：WO2016011930A1

  公开（公告）日：2016-01-28

  The present invention relates to novel compounds that inhibit Lp-PLA2 activity, processes for their preparation, to compositions containing them and to their use in the treatment of diseases associated with the activity of Lp-PLA2, for example Alzheimer's disease.

  本发明涉及抑制Lp-PLA2活性的新化合物，其制备方法，含有这些化合物的组合物以及它们在治疗与Lp-PLA2活性相关的疾病中的应用，例如阿尔茨海默病。