5-氟-2-羟基苯甲腈 | 91407-41-9

• 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: 5-氟-2-羟基苯甲腈
• 中文别名: 5-氟-2-羟基苯腈；2-羟基-5-氟苯腈
• 英文名称: 5-fluoro-2-hydroxybenzonitrile
• CAS: 91407-41-9
• 化学式: C₇H₄FNO
• 分子量: 137.113
• InChiKey: MWLKQSIMPLORKX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  10
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  44
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 海关编码：
  2926909090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335
• 储存条件：
  室温下保存于惰性气体中

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 5-Fluoro-2-hydroxybenzonitrile
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: 5-Fluoro-2-hydroxybenzonitrile
CAS number: 91407-41-9

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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: C7H4FNO
Molecular weight: 137.1

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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：

  5-氟-2-羟基苯甲腈 生成 [4-(2-cyano-4-fluorophenoxy)carbonylphenyl] 4-pentylbenzoate
  参考文献：
  名称：

  摘要：

  DOI：
• 作为产物：
  描述：

  2,5-二氟苯腈 在 palladium on activated carbon 氢气 、 苯甲醇 作用下， 以 甲醇 、 正己烷 、 水 、 N,N-二甲基甲酰胺 、 甲苯 为溶剂， 生成 5-氟-2-羟基苯甲腈
  参考文献：
  名称：

  P38 inhibitors and methods of use thereof

  摘要：

  这项发明涉及p38的抑制剂，以及生产这些抑制剂的方法。该发明还提供了包括该发明的抑制剂的药物组合物，以及利用这些抑制剂和药物组合物在治疗和预防由p38介导的各种疾病中的方法。

  公开号：

  US20040192653A1
• 作为试剂：
  描述：

  D-半胱氨酸 、 4-氟苯酚 、 硫氰酸甲酯 、 三氯化铝 、 三氯化硼 在 5-氟-2-羟基苯甲腈 作用下， 以 1,2-二氯乙烷 为溶剂， 生成 (S)-4,5-Dihydro-2-(5-fluoro-2-hydroxyphenyl)-4-thiazolecarboxylic acid
  参考文献：
  名称：

  Iron binding agents

  摘要：

  本文描述了用于治疗人类患有疟原虫感染的组合物、制品和方法。该方法包括给予公式（I）或（IV）的化合物的治疗有效剂量，即足够的数量来减少疟原虫的数量。该发明的组合物是公式（I）或（IV）的化合物与药用赋形剂的组合物。制品是该组合物加上标签，用于治疗疟疾。取代基的详细信息在说明书中给出。

  公开号：

  US06864270B2

文献信息

• [EN] CARBOXAMIDES AS MODULATORS OF SODIUM CHANNELS<br/>[FR] CARBOXAMIDES UTILISÉS EN TANT QU'INHIBITEURS DES CANAUX SODIQUES
  申请人：VERTEX PHARMA

  公开号：WO2019014352A1

  公开（公告）日：2019-01-17

  Compounds, and pharmaceutically acceptable salts thereof, useful as inhibitors of sodium channels are provided. Also provided are pharmaceutical compositions comprising the compounds or pharmaceutically acceptable salts and methods of using the compounds, pharmaceutically acceptable salts, and pharmaceutical compositions in the treatment of various disorders, including pain.

  提供了作为钠通道抑制剂的化合物及其药用盐。还提供了包含这些化合物或药用盐的药物组合物，以及使用这些化合物、药用盐和药物组合物治疗各种疾病，包括疼痛的方法。
• Thiocyanate radical mediated dehydration of aldoximes with visible light and air
  作者：Yong-Liang Ban、Jian-Ling Dai、Xiao-Ling Jin、Qing-Bao Zhang、Qiang Liu

  DOI：10.1039/c9cc05354a

  日期：——

  We developed a new means of activating aldoximes by an in situ generated thiocyanate radical from ammonium thiocyanate and molecular oxygen at room temperature. With a catalytic amount of organic dye aizenuranine as the photocatalyst, the dehydration of aldoximes proceeds smoothly under visible light irradiation, providing a simple to handle, excellent functional group tolerance, and metal-free protocol

  我们开发了一种通过在室温下从硫氰酸铵和分子氧中原位生成的硫氰酸根来活化醛肟的新方法。用催化量的有机染料壬酸鸟嘌呤作为光催化剂，醛肟的脱水在可见光照射下平稳进行，提供了简单的操作，优异的官能团耐受性和适用于多种腈的无金属方案。
• AMINO-HETEROCYCLIC COMPOUNDS
  申请人：Claffey Michelle M.

  公开号：US20100190771A1

  公开（公告）日：2010-07-29

  The invention provides PDE9-inhibiting compounds of Formula (I), and pharmaceutically acceptable salts thereof, wherein R 1 , R 2 , R 3 , A, and n are as defined herein. Pharmaceutical compositions containing the compounds of Formula I, and uses thereof in treating neurodegenerative and cognitive disorders, such as Alzheimer's disease and schizophrenia, are also provided.

  这项发明提供了式（I）中的PDE9抑制化合物，以及其药学上可接受的盐，其中R1、R2、R3、A和n的定义如本文所述。还提供了含有式I中化合物的药物组合物，并且提供了在治疗神经退行性和认知障碍疾病，如阿尔茨海默病和精神分裂症中的用途。
• [EN] AMINOTRIAZOLOPYRIDINES AS KINASE INHIBITORS<br/>[FR] AMINOTRIAZOLOPYRIDINES UTILISÉES EN TANT QU'INHIBITEURS DE KINASE
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2018148626A1

  公开（公告）日：2018-08-16

  Compounds having formula (I) (IX), and enantiomers, and diastereomers, stereoisomers, pharmaceutically acceptable salts and prodrugs thereof, are useful as kinase modulators, including RIPK1 modulation. All the variables are as defined herein: (I), (II), (III), (IV), (V), (VI), (VII), (VIII), (IX).

  具有化学式（I）（IX）的化合物，以及其对映体、非对映体、立体异构体、药学上可接受的盐和前药，可用作激酶调节剂，包括RIPK1调节。所有变量的定义如下：（I）、（II）、（III）、（IV）、（V）、（VI）、（VII）、（VIII）、（IX）。
• Palladium(II)-Catalyzed Cyclization Reaction of 2-(Alk-2′-ynyl- oxy)benzonitriles or 2-(Alk-2′-ynylamino)benzonitriles: A Facile Way to 2<i>H</i>-Chromene and 1,2-Dihydroquinoline Derivatives
  作者：Guoqin Xia、Xiuling Han、Xiyan Lu

  DOI：10.1002/adsc.201200445

  日期：2012.10.8

  2-dihydroquinolines from palladium(II)-catalyzed tandem reactions of 2-(alk-2′-ynyloxy)benzonitriles or 2-(alk-2′-ynylamino)benzonitriles was developed. This tandem reaction involves an intermolecular trans-acetoxypalladation of an alkyne followed by an addition to the nitrile group to quench the carbon-palladium bond and complete the catalytic cycle without the necessity of a redox system.

  从钯（II）催化2-（alk-2'-ynoxyoxy）苄腈或2-（alk-2'-ynylamino）苄腈的串联反应，有效地合成了2 H-色烯和1,2-二氢喹啉。该串联反应涉及炔烃的分子间反乙酰乙酰钯，然后在腈基上加成以淬灭碳-钯键并完成催化循环，而无需氧化还原系统。