2-氟-4-甲氧基苯腈 | 94610-82-9

• 物质功能分类: 有机原料 - 有机氟化合物 - 氟苯腈系列
• 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-4-甲氧基苯腈
• 中文别名: 3-氟-4-氰基苯甲醚；2-氟-4-甲氧基苯甲腈
• 英文名称: 2-fluoro-4-methoxybenzonitrile
• 英文别名: 4-methoxy-2-fluorobenzonitrile
• CAS: 94610-82-9
• 化学式: C₈H₆FNO
• mdl: MFCD00509374
• 分子量: 151.14
• InChiKey: HWKUZTFIZATJPM-UHFFFAOYSA-N

物化性质

• 熔点：
  62-65℃
• 沸点：
  233.9±20.0 °C(Predicted)
• 密度：
  1.18±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  11
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.125
• 拓扑面积：
  33
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT, IRRITANT-HARMFUL
• 危险等级：
  6.1
• 危险品标志：
  Xi
• 安全说明：
  S23,S36/37/39
• 危险类别码：
  R20/21/22
• 危险品运输编号：
  UN 3276
• 海关编码：
  2926909090
• 包装等级：
  III
• 危险类别：
  6.1
• 危险性防范说明：
  P261,P280,P305+P351+P338,P311
• 危险性描述：
  H302+H312,H315,H319,H331,H335
• 储存条件：
  | 室温 |

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-Fluoro-4-methoxybenzonitrile
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H331: Toxic if inhaled
H302: Harmful if swallowed
H312: Harmful in contact with skin
Causes skin irritation
H315:
H319: Causes serious eye irritation
H335: May cause respiratory irritation
P261: Avoid breathing dust/fume/gas/mist/vapours/spray
P280: Wear protective gloves/protective clothing/eye protection/face protection
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing
P304+P340: IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for breathing
P405: Store locked up

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Section 3. Composition/information on ingredients.
Ingredient name: 2-Fluoro-4-methoxybenzonitrile
CAS number: 94610-82-9

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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.
Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
Eye contact:
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.
Storage: Store in closed vessels.

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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
Not specified
Appearance:
Boiling point: No data
Melting point: No data
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
UN Number: UN3439 Class: 6.1 Packing group: III
Proper shipping name: NITRILES, TOXIC, SOLID, N.O.S. (2-Fluoro-4-methoxybenzonitrile)

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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-4-甲氧基苯腈 在 oxime resin 、 potassium tert-butylate 、 盐酸 、 三氟乙酸 作用下， 以 四氢呋喃 为溶剂， 反应 14.0h， 生成 6-甲氧基-苯并[d]异噁唑-3-胺
  参考文献：
  名称：

  在3-氨基苯并恶唑的固相合成中芳基肟连接基的合成相容性研究。

  摘要：

  描述了我们用于合成3-氨基苯并恶唑（使用Kaiser肟树脂1）的固相方法范围的进一步探索。讨论了碱，离去基团和溶剂对基于亲核芳族取代的树脂负载反应的影响。使代表性的芳基肟中间体经受通常用于保护基团去除的各种酸性条件，以建立该接头的酸稳定性曲线。用各种二氟和三氟苄腈评估区域选择性，在负载和环释放反应后，得到单苯并异恶唑产物。在酸稳定性和区域选择性研究过程中观察到的取代基作用表明，腈在肟的水解机理中起关键作用。最后，

  DOI：

  10.1021/jo991263i
• 作为产物：
  描述：

  2-氟苯甲醚 在 溴 作用下， 以 氯仿 、 N,N-二甲基甲酰胺 为溶剂， 反应 6.0h， 生成 2-氟-4-甲氧基苯腈
  参考文献：
  名称：

  2-氟-4-羟基苯甲酸酯和3-氟-4-羟基苯甲腈的苯甲酸酯衍生物的合成和转变温度

  摘要：

  描述了六十个4-氰基-2-氟苯基和4-氰基-3-氟门烷4-取代的苯甲酸酯的合成和液晶温度。大多数这些新型酯的向列各向同性液体转变温度仅略低于相应的含有H原子代替F取代基的酯的向列各向同性液体转变温度。在一些情况下，F-取代的苯基酯的透明点高于非取代的苯基酯的透明点。几种新酯的向列范围明显大于类似的非F-取代苯基酯的向列范围。

  DOI：

  10.1002/hlca.19840670623

文献信息

• NOVEL INHIBITORS OF BETA-LACTAMASE
  申请人：Dininno Frank

  公开号：US20100279983A1

  公开（公告）日：2010-11-04

  This invention provides novel β-lactamase inhibitors of the aryl- and heteroarylsulfonamidomethylphosphonate monoester class having nitrogen-based cations or quarternary ammonium groups. The compounds inhibit three classes of β-lactamases and synergize the antibacterial effects of β-lactam antibiotics (e.g., imipenem and ceftazidime) against those micro-organisms normally resistant to the β-lactam antibiotics as a result of the presence of the β-lactamases. Formula (I) or pharmaceutically acceptable salt thereof.

  这项发明提供了一种新型的β-内酰胺酶抑制剂，属于芳基和杂芳基磺酰胺基甲基膦酸单酯类，具有基于氮的阳离子或季铵基团。这些化合物抑制三类β-内酰胺酶，并增强β-内酰胺类抗生素（如亚胺培南和头孢他啶）对那些通常对β-内酰胺类抗生素具有抗药性的微生物的抗菌效果，这是由于β-内酰胺酶的存在。公式（I）或其药学上可接受的盐。
• Design of an Electron-Withdrawing Benzonitrile Ligand for Ni-Catalyzed Cross-Coupling Involving Tertiary Nucleophiles
  作者：L. Reginald Mills、Racquel K. Edjoc、Sophie A. L. Rousseaux

  DOI：10.1021/jacs.1c05281

  日期：2021.7.14

  The design of new ligands for cross-coupling is essential for developing new catalytic reactions that access valuable products such as pharmaceuticals. In this report, we exploit the reactivity of nitrile-containing additives in Ni catalysis to design a benzonitrile-containing ligand for cross-coupling involving tertiary nucleophiles. Kinetic and Hammett studies are used to elucidate the role of the

  设计用于交叉偶联的新配体对于开发获得有价值产品（如药物）的新催化反应至关重要。在本报告中，我们利用含腈添加剂在 Ni 催化中的反应性来设计含苄腈的配体，用于涉及三级亲核试剂的交叉偶联。动力学和哈米特研究用于阐明优化配体的作用，这表明苄腈部分充当电子受体，以促进还原消除而不是 β-氢化物消除并稳定低价镍。在这些条件下，进行了脱氰-金属化和镍催化芳基化的方案，从而能够从双取代丙二腈中获得四元 α-芳基腈。
• NOVEL COMPOUNDS
  申请人：GRAUERT Matthias

  公开号：US20130184248A1

  公开（公告）日：2013-07-18

  This invention relates to compounds of formula I their use as positive allosteric modulators of mGlu5 receptor activity, pharmaceutical compositions containing the same, and methods of using the same as agents for treatment and/or prevention of neurological and psychiatric disorders associated with glutamate dysfunction such as schizophrenia or cognitive decline such as dementia or cognitive impairment. A, B, Ar, R 1 , R 2 , R 3 have meanings given in the description.

  这项发明涉及到式I的化合物，它们作为mGlu5受体活性的正向变构调节剂的用途，含有这些化合物的药物组合物，以及将其用作治疗和/或预防与谷氨酸功能障碍相关的神经和精神疾病，如精神分裂症或认知功能下降，如痴呆症或认知障碍的药剂的方法。A、B、Ar、R1、R2、R3在描述中有给定的含义。
• [EN] MODULATORS OF HSD17B13 AND METHODS OF USE THEREOF<br/>[FR] MODULATEURS DE HSD17B13 ET LEURS PROCÉDÉS D'UTILISATION
  申请人：REGENERON PHARMA

  公开号：WO2021003295A1

  公开（公告）日：2021-01-07

  The disclosure relates to compounds and pharmaceutical compositions capable of modulating the hydroxysteroid 17-beta dehydrogenase (HSD17B) family member proteins including inhibiting the HSD17B member proteins, e.g. HSD17B13. The disclosure further relates to methods of treating liver diseases, disorders, or conditions with the compounds and pharmaceutical compositions disclosed herein, in which the HSD17B family member protein plays a role.

  本公开涉及能够调节羟基类固醇17-β脱氢酶（HSD17B）家族成员蛋白的化合物和药物组合物，包括抑制HSD17B家族成员蛋白，例如HSD17B13。本公开还涉及使用此处披露的化合物和药物组合物治疗肝脏疾病、障碍或状况的方法，其中HSD17B家族成员蛋白发挥作用。
• THERAPEUTIC COMPOUNDS
  申请人：CELGENE QUANTICEL RESEARCH, INC.

  公开号：US20180296543A1

  公开（公告）日：2018-10-18

  The present embodiments relate to substituted heterocyclic derivative therapeutic compounds, compositions comprising said compounds, and the use of said compounds and compositions for epigenetic regulation by inhibition of bromodomain-mediated recognition of acetyl lysine regions of proteins, such as histones. Said compositions and methods are useful for the treatment of diseases mediated by aberrant cell signalling, such as inflammatory disorders, cancer and neoplastic disease. Particular compounds described herein exhibit selective inhibitory activity against CBP compared with BRD4.

  本发明涉及取代杂环衍生物治疗性化合物，包括所述化合物的组合物，以及通过抑制溴结构域介导的乙酰赖氨酸蛋白区域（如组蛋白）的识别，来用于表观遗传调控的所述化合物和组合物。所述组合物和方法对于治疗由异常细胞信号介导的疾病，如炎症性疾病、癌症和肿瘤性疾病，是有用的。特别是，此处描述的某些化合物对CBP显示出相对于BRD4的选择性抑制活性。

表征谱图