5-氰基-2-氟苯甲醛 | 146137-79-3

• 物质功能分类: 有机原料 - 有机氟化合物 - 氟苯甲醛系列
• 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: 5-氰基-2-氟苯甲醛
• 中文别名: 2-氟-5-三氟甲基苯甲醛；4-氟-3-甲酰基苯甲腈；2-氟-5-氰基苯甲醛
• 英文名称: 4-fluoro-3-formylbenzonitrile
• 英文别名: 5-cyano-2-fluorobenzaldehyde；2-fluoro-5-cyanobenzaldehyde；4-Fluoro-3-formylbenzenecarbonitrile
• CAS: 146137-79-3
• 化学式: C₈H₄FNO
• 分子量: 149.124
• InChiKey: QVBHRCAJZGMNFX-UHFFFAOYSA-N

物化性质

• 沸点：
  216.5±20.0 °C(Predicted)
• 密度：
  1.25±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  11
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  40.9
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  2926909090
• 危险类别：
  IRRITANT
• 危险性防范说明：
  P280,P305+P351+P338,P310
• 危险性描述：
  H302,H315,H319,H332,H335
• 储存条件：
  温度：2-8°C，保持在惰性气体氛围中。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 5-Cyano-2-fluorobenzaldehyde
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-Cyano-2-fluorobenzaldehyde
CAS number: 146137-79-3

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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: C8H4FNO
Molecular weight: 149.1

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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-氰基-2-氟苯甲醛 在 一水合肼 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 0.42h， 以83%的产率得到吲唑-5-甲腈
  参考文献：
  名称：

  的发现ñ - [（1-芳基1 ħ -吲唑-5-基）甲基]酰胺衍生物作为用于抑制的平滑拮抗剂hedgehog途径

  摘要：

  我们报告的合成和生物学评估的N -[（1-芳基-1 H-吲唑-5-基）甲基]酰胺衍生物作为平滑化的拮抗剂和刺猬通路的抑制剂。通过HTS鉴定先导结构1，然后对酰胺和芳基部分进行SAR研究，从而发现了具有纳摩尔活性的拮抗剂。

  DOI：

  10.1016/j.bmcl.2009.05.112
• 作为产物：
  描述：

  对氟苯腈 在 正丁基锂 、 溶剂黄146 、 二异丙胺 作用下， 以 四氢呋喃 、 N-甲基乙酰胺 、 正己烷 、 水 为溶剂， 以79%的产率得到5-氰基-2-氟苯甲醛
  参考文献：
  名称：

  Sulfonamide bridging compounds that inhibit tryptase activity

  摘要：

  本发明涉及一种能够抑制色氨酸蛋白酶活性的化合物。这些化合物对于治疗或预防炎症性疾病是有用的，特别是那些由肥大细胞激活介导的疾病状态。该发明还包括含有上述化合物的配方、制备这种化合物的方法以及治疗或预防炎症性疾病的方法。

  公开号：

  US06221914B1

文献信息

• Thrombin inhibitors
  申请人：Merck & Co., Inc.

  公开号：US06610692B1

  公开（公告）日：2003-08-26

  Compounds of the invention are useful in inhibiting thrombin and associated thrombotic occlusions having the following structure: or a pharmaceutically acceptable salt thereof, wherein b is NY or O; c is CY2 or N; d is CY3 or N; e is CY4 or N; f is CY5 or N; g is CY6 or N; Y4, Y5, and Y6 are independently hydrogen, C1-4 alkyl, or halogen; Y1 and Y2 are independently hydrogen, C1-4 alkyl, C3-7 cycloalkyl, halogen, NH2, OH or C1-4 alkoxy, and Y3 is hydrogen, C1-4 alkyl, C3-7 cycloalkyl, halogen, —CN, NH2, OH or C1-4 alkoxy; A is and W, W1, R1, R3, R4, R5, X and Z are defined in the specification.

  发明的化合物在抑制凝血酶和相关血栓闭塞方面具有以下结构：或其药学上可接受的盐，其中b为NY或O；c为CY2或N；d为CY3或N；e为CY4或N；f为CY5或N；g为CY6或N；Y4、Y5和Y6独立地为氢、C1-4烷基或卤素；Y1和Y2独立地为氢、C1-4烷基、C3-7环烷基、卤素、NH2、OH或C1-4烷氧基，Y3为氢、C1-4烷基、C3-7环烷基、卤素、—CN、NH2、OH或C1-4烷氧基；A为，并且W、W1、R1、R3、R4、R5、X和Z在规范中有定义。
• Piperidinylamino-thieno[2,3-D] pyrimidine compounds
  申请人：Dhanoa S. Dale

  公开号：US20050222176A1

  公开（公告）日：2005-10-06

  The invention relates to 5-HT receptor modulators, particularly 5-HT 2B antagonists. Novel piperidinylamino-thieno [2,3-d] pyrimidine compounds represented by Formula I, II and III, and uses thereof for treating conditions including pulmonary arterial hypertension, congestive heart failure, and hypertension.

  这项发明涉及5-HT受体调节剂，特别是5-HT 2B 拮抗剂。公式I、II和III所代表的新型哌啶基氨基噻吩[2,3-d]嘧啶化合物，以及它们用于治疗包括肺动脉高压、充血性心力衰竭和高血压等疾病的用途。
• Methods for treating an inflammatory condition or inhibiting JNK
  申请人：——

  公开号：US20040127536A1

  公开（公告）日：2004-07-01

  This invention is generally directed to Indazole Derivatives having the following structure: 1 or pharmaceutically acceptable salt thereof, wherein R 1 , R 2 and A are as defined herein. Such compounds have utility in the treatment of a wide range of diseases and disorders that are responsive to JNK inhibition, such as an inflammatory disease or disorder. Thus, methods of treating such diseases and disorders are also disclosed, as are pharmaceutical compositions containing one or more compounds of the above compounds.

  这项发明通常涉及吲唑衍生物，具有以下结构： 1 或药用可接受的盐，其中R 1 ，R 2 和A如本文所述定义。这类化合物在治疗对JNK抑制剂有响应的广泛疾病和障碍，如炎症性疾病或障碍中具有用途。因此，还披露了治疗这些疾病和障碍的方法，以及包含一个或多个上述化合物的药物组合物。
• Indazole compounds, compositions thereof and methods of treatment therewith
  申请人：Bhagwat S. Shripad

  公开号：US20050009876A1

  公开（公告）日：2005-01-13

  This invention is generally directed to the use of Indazole Compounds for treating or preventing diseases associated with protein kinases, including tyrosine kinases, such as proliferative diseases, inflammatory diseases, abnormal angiogenesis and diseases related thereto, atherosclerosis, macular degeneration, diabetes, obesity, pain and others. The methods comprise the administration to a patient in need thereof of an effective amount of an indazole compound that inhibits, modulates or regulates tyrosine kinase signal transduction. Novel indazole compounds or pharmaceutically acceptable salt thereof are presented herein.

  这项发明通常涉及使用吲唑化合物来治疗或预防与蛋白激酶相关的疾病，包括酪氨酸激酶，诸如增殖性疾病、炎症性疾病、异常血管生成及其相关疾病、动脉硬化、黄斑变性、糖尿病、肥胖、疼痛等。这些方法包括向有需要的患者施用有效量的吲唑化合物，以抑制、调节或控制酪氨酸激酶信号转导。本文中提供了一种新型的吲唑化合物或其药用可接受的盐。
• Selective Metalation and Functionalization of Fluorinated Nitriles Using 2,2,6,6-Tetramethylpiperidyl Bases
  作者：Thiago dos Santos、Henrique P. Orenha、Valter E. Murie、Ricardo Vessecchi、Giuliano C. Clososki

  DOI：10.1021/acs.orglett.1c02572

  日期：2021.10.1

  nitriles via (TMP)2Zn·2MgCl2·2LiCl and TMPMgCl·LiCl (TMP = 2,2,6,6-tetramethylpiperidyl) with the exploration of new and scarcely investigated metalation positions. Regioselectivity was rationalized by DFT calculations. The quenching of the generated organozinc and organomagnesium intermediates with various electrophiles gave access to 47 highly functionalized nitriles with yields up to 95%. Additionally

  我们已经通过 (TMP) 2 Zn·2MgCl 2 ·2LiCl 和 TMPMgCl·LiCl（TMP = 2,2,6,6-四甲基哌啶基）实现了芳香族和杂芳香族腈的区域选择性去金属化，探索了新的和几乎没有研究的金属化位置。通过 DFT 计算使区域选择性合理化。用各种亲电子试剂淬灭生成的有机锌和有机镁中间体，可以获得 47 种高度官能化的腈，产率高达 95%。此外，我们报告了一种双官能化策略和使用官能化腈作为构建相关杂环的构建块。