3-氨基-4-甲基苯甲腈 | 60710-80-7

• 物质功能分类: 有机原料 - 腈类化合物
• 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-氨基-4-甲基苯甲腈
• 中文别名: 2-氨基-4-氰基甲苯；3-氨基-4-甲基苯腈
• 英文名称: 5-cyano-2-methylaniline
• 英文别名: 3-amino-4-methylbenzonitrile；5-amino-4-methylbenzonitrile
• CAS: 60710-80-7
• 化学式: C₈H₈N₂
• mdl: MFCD04039781
• 分子量: 132.165
• InChiKey: IEWMNQUBZPVSSV-UHFFFAOYSA-N

物化性质

• 熔点：
  81 °C
• 沸点：
  312.8±22.0 °C(Predicted)
• 密度：
  1.10±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.5
• 重原子数：
  10
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.125
• 拓扑面积：
  49.8
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  T
• 安全说明：
  S26,S36
• 危险类别码：
  R36/37/38
• 海关编码：
  2926909090
• 危险品运输编号：
  UN 3276
• 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：
  室温

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3-Amino-4-methylbenzonitrile
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-Amino-4-methylbenzonitrile
CAS number: 60710-80-7

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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: C8H8N2
Molecular weight: 132.2

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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, nitrogen oxides.

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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

制备方法与用途

3-氨基-4-甲基苯甲腈用作有机合成中间体和医药中间体，主要应用于实验室研发和化工生产过程。

反应信息

• 作为反应物：
  描述：

  3-氨基-4-甲基苯甲腈 在 氯化亚砜 、 水 、 三乙胺 、 N,N-二甲基甲酰胺 、 sodium hydroxide 作用下， 以 甲醇 、 乙醇 、 二氯甲烷 、 正丁醇 为溶剂， 反应 77.0h， 生成 尼罗替尼
  参考文献：
  名称：

  [EN] SYNTHESIS OF 6-METHYL-N1-(4-(PYRIDIN-3-YL)PYRIMIDIN-2-YL)BENZENE-1,3-DIAMINE
  [FR] SYNTHÈSE DE 6-MÉTHYL-N1-(4-(PYRIDIN-3-YL)PYRIMIDIN-2-YL)BENZÈNE-1,3-DIAMINE

  摘要：

  用于合成酪氨酸激酶抑制剂 Formula (II) 尼洛替尼和 Formula (IV) 伊马替尼的过程和有用中间体。描述了关键中间体、其合成方法以及它们在分散合成中的使用，利用库尔修斯重排法制备尼洛替尼和伊马替尼。

  公开号：

  WO2021074138A1
• 作为产物：
  描述：

  3-氨基-4-甲基苯甲酰胺 反应 1.0h， 以87%的产率得到3-氨基-4-甲基苯甲腈
  参考文献：
  名称：

  腈及其相应胺的制造方法

  摘要：

  本发明涉及一种腈的制造方法，与现有技术相比，具有氨源用量显著降低、环境压力小、能耗低、生产成本低、腈产物的纯度和收率高等特点，并且能够获得结构更为复杂的腈。本发明还涉及由该腈制造相应胺的方法。

  公开号：

  CN104557357B

文献信息

• [EN] NOVEL COMPOUNDS AND PHARMACEUTICAL COMPOSITIONS THEREOF FOR THE TREATMENT OF INFLAMMATORY DISORDERS<br/>[FR] NOUVEAUX COMPOSÉS ET COMPOSITIONS PHARMACEUTIQUES LES COMPRENANT POUR LE TRAITEMENT DE TROUBLES INFLAMMATOIRES
  申请人：GALAPAGOS NV

  公开号：WO2017012647A1

  公开（公告）日：2017-01-26

  The present invention discloses compounds according to Formula (I), wherein R1, R3, R4, R5, L1, and Cy are as defined herein. The present invention also provides compounds, methods for the production of said compounds of the invention, pharmaceutical compositions comprising the same and their use in allergic or inflammatory conditions, autoimmune diseases, proliferative diseases, transplantation rejection, diseases involving impairment of cartilage turnover, congenital cartilage malformations, and/or diseases associated with hypersecretion of IL6 and/or interferons. The present invention also methods for the prevention and/or treatment of the aforementioned diseases by administering a compound of the invention.

  本发明公开了根据式（I）的化合物，其中R1、R3、R4、R5、L1和Cy如本文所定义。本发明还提供了该发明的化合物、制备该化合物的方法、包括相同化合物的药物组合物以及它们在过敏或炎症症状、自身免疫疾病、增殖性疾病、移植排斥、涉及软骨周转障碍的疾病、先天软骨畸形和/或与IL6和/或干扰素过度分泌相关的疾病中的使用。本发明还提供了通过给予该发明的化合物来预防和/或治疗上述疾病的方法。
• CHROMENONE DERIVATIVES
  申请人：BARLAAM Bernard Christophe

  公开号：US20110098271A1

  公开（公告）日：2011-04-28

  The invention concerns chromenone derivatives of Formula I or a pharmaceutically-acceptable salts thereof, wherein each of R 1 , R 2 , R 3 , R 4 , R 5 , R 6 , R 7 , R 8 , n and R 9 has any of the meanings defined hereinbefore in the description; processes for their preparation, pharmaceutical compositions containing them and their use in the manufacture of a medicament for use in the treatment of cell proliferative disorders.

  这项发明涉及公式I的香豆素衍生物或其药用盐，其中R1、R2、R3、R4、R5、R6、R7、R8、n和R9中的每一个具有在描述中定义的任何含义；它们的制备方法，含有它们的药物组合物以及它们在制造用于治疗细胞增殖紊乱的药物的药物中的使用。
• Efficient cyanation of aryl bromides with K4[Fe(CN)6] catalyzed by a palladium-indolylphosphine complex
  作者：Pui Yee Yeung、Chun Pui Tsang、Fuk Yee Kwong

  DOI：10.1016/j.tetlet.2011.09.088

  日期：2011.12

  temperature reported so far for palladium-catalyzed cyanation of aryl bromides with K4[Fe(CN)6] source in general. Common functional groups, including keto, aldehyde, free amine, and heterocyclic substrates are compatible under this system. Interestingly, the phosphine ligands bearing –PCy2 moiety, which usually show excellent activity in aryl halide couplings, are found less effective than the corresponding

  这项研究描述了使用K 4 [Fe（CN）6 ]作为氰化物替代物的一般钯催化的芳基溴化物的氰化反应。该反应可以在温和的反应条件下（在50°C下）在没有任何表面活性剂添加剂的混合溶剂（水/ MeCN = 1：1）中成功进行，并以令人满意的良好收率得到所需的芳基腈。特别值得一提的是，对于钯催化的一般用K 4 [Fe（CN）6 ]源进行的芳基溴化物的钯催化氰化反应，该系统可实现迄今为止最温和的反应温度。常见的官能团，包括酮基，醛基，游离胺基和杂环底物，在此系统下均兼容。有趣的是，带有–PCy 2的膦配体发现通常在芳基卤化物偶联中表现出出色活性的碳原子部分比具有-PPh 2基团的相应配体的有效性低。
• [EN] CHROMENONE DERIVATIVES WITH ANTI-TUMOUR ACTIVITY<br/>[FR] DÉRIVÉS DE CHROMÉNONE À ACTIVITÉ ANTITUMORALE
  申请人：ASTRAZENECA AB

  公开号：WO2011051704A1

  公开（公告）日：2011-05-05

  The invention concerns chromenone derivatives of Formula (I) or a pharmaceutically-acceptable salts thereof, wherein each of R1, R2, R3, R4, R5, R6, R7, R8, n and R9 has any of the meanings defined hereinbefore in the description; processes for their preparation, pharmaceutical compositions containing them and their use in the manufacture of a medicament for use in the treatment of cell proliferative disorders.

  这项发明涉及公式（I）的香豆素衍生物或其药用盐，其中R1、R2、R3、R4、R5、R6、R7、R8、n和R9中的每一个具有在描述中先前定义的任何含义；它们的制备方法，含有它们的药物组合物以及它们在制造用于治疗细胞增殖紊乱的药物的药物中的使用。
• 包含芳香族胺取代的芘化合物
  申请人：北京夏禾科技有限公司

  公开号：CN112430191A

  公开（公告）日：2021-03-02

  公开了一种包含芳香族胺取代的芘化合物。所述化合物是在以芘为核心的芳胺结构中，在一个芳胺结构中同时引入具有特定的邻位取代的基团和芴基基团，从而获得新型的芳香胺芘的化合物。这些新型的芳香胺芘化合物在有机发光器件中用作发光材料时，能提供更好的器件性能。还公开了一种电致发光器件和化合物配方。