N-甲基-4-氰基苄胺 | 34403-48-0

• 物质功能分类: 化学试剂 - 有机试剂 - 多胺
• 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: N-甲基-4-氰基苄胺
• 中文别名: 4-(甲基氨基甲基)苯甲腈；N-甲基对氰基苄胺；4-氰基-N-甲基苯甲胺
• 英文名称: methyl-4-cyanobenzylamine
• 英文别名: 4-[(Methylamino)methyl]benzonitrile；4-(Methylaminomethyl)benzonitrile
• CAS: 34403-48-0
• 化学式: C₉H₁₀N₂
• mdl: MFCD09738490
• 分子量: 146.192
• InChiKey: DWXAJFNXJVIBDP-UHFFFAOYSA-N

物化性质

• 熔点：
  108-109 °C
• 沸点：
  148-151 °C(Press: 14 Torr)
• 密度：
  1.04±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1
• 重原子数：
  11
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.222
• 拓扑面积：
  35.8
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335
• 储存条件：
  应存放在室温、避光且充满惰性气体的环境中。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-(Methylaminomethyl)benzonitrile
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: 4-(Methylaminomethyl)benzonitrile
CAS number: 34403-48-0

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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.
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: C9H10N2
Molecular weight: 146.2

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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
UN Number: UN3439 Class: 6.1 Packing group: III
Proper shipping name: NITRILES, TOXIC, SOLID, N.O.S. (4-(Methylaminomethyl)benzonitrile)

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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：

  N-甲基-4-氰基苄胺 在 盐酸羟胺 、 三甲胺 作用下， 以 乙醇 为溶剂， 生成 N’-hydroxy-4-(methylaminomethyl)benzamidine
  参考文献：
  名称：

  [EN] SUBSTITUTED OXADIAZOLES FOR COMBATING PHYTOPATHOGENIC FUNGI
  [FR] OXADIAZOLES SUBSTITUÉS UTILISÉS POUR LUTTER CONTRE DES CHAMPIGNONS PHYTOPATHOGÈNES

  摘要：

  本发明涉及具有化学式I的新型三氟甲氧二氧杂唑，或其N-氧化物，或其农业上有用的盐；以及它们用于控制植物病原真菌的用途；以及一种用于对抗植物病原有害真菌的方法，该方法包括使用化合物I的至少一种有效量，或其N-氧化物，或其农业上可接受的盐处理真菌、植物、土壤或需要受到真菌侵袭保护的种子；以及包含至少一种化合物I的农药组合物；以及进一步包含种子的农药组合物。

  公开号：

  WO2018153730A1
• 作为产物：
  描述：

  4-((甲基亚氨基)甲基)苯甲腈 在 sodium tetrahydroborate 作用下， 生成 N-甲基-4-氰基苄胺
  参考文献：
  名称：

  A mechanistic approach to the reaction between imines and sodium hydrogen telluride

  摘要：

  DOI：

  10.1016/s0040-4039(00)86114-6

文献信息

• SUBSTITUTED SULFONAMIDE COMPOUNDS
  申请人：OBERBOERSCH Stefan

  公开号：US20080153843A1

  公开（公告）日：2008-06-26

  Substituted sulfonamide derivatives, a process for their preparation, pharmaceutical compositions containing these compounds, and to the use of substituted sulfonamide derivatives in the treatment or inhibition of pain and/or various disorders or disease states.

  磺胺取代物，其制备方法，含有这些化合物的药物组合物，以及磺胺取代物在治疗或抑制疼痛和/或各种疾病或疾病状态中的用途。
• Tetracoordinate borates as catalysts for reductive formylation of amines with carbon dioxide
  作者：Xiaolin Jiang、Zijun Huang、Mohamed Makha、Chen-Xia Du、Dongmei Zhao、Fang Wang、Yuehui Li

  DOI：10.1039/d0gc01741h

  日期：——

  We report sodium trihydroxyaryl borates as the first robust tetracoordinate organoboron catalysts for reductive functionalization of CO2. These catalysts, easily synthesized from condensing boronic acids with metal hydroxides, activate main group element–hydrogen (E–H) bonds efficiently. In contrast to BX3 type boranes, boronic acids and metal-BAr4 salts, under transition metal-free conditions, sodium

  我们报告三羟基芳基硼酸钠作为第一个坚固的四配位有机硼催化剂，用于CO 2的还原功能化。这些催化剂很容易从硼酸与金属氢氧化物的缩合反应中合成，可以有效地活化主族元素氢键。与BX 3型硼烷，硼酸和金属-BAr 4盐相比，在无过渡金属的条件下，三羟基芳基硼酸钠对各种胺（包括带有官能团的胺）表现出较高的还原性N-甲酰化反应性（106例）例如酯，烯烃，羟基，氰基，硝基，卤素，MeS–，醚基等。催化具有挑战性的吡啶胺的甲酰化反应的性能过高，为使用传统的甲酰化试剂提供了一种有前途的替代方法。机理研究支持将静电相互作用作为Si / B–H活化的关键，从而使碱金属硼酸盐成为用于CO 2加氢硼化，加氢硅烷化和还原甲酰化/甲基化的通用催化剂。
• Microwave-Assisted Cu(I)-Catalyzed Synthesis of Unsymmetrical 1,4-Diamino-2-butynes via Cross-A³-Coupling/Decarboxylative A³-Coupling
  作者：Xianjun Xu、Huangdi Feng、Erik V. Van der Eycken

  DOI：10.1021/acs.joc.1c00537

  日期：2021.10.15

  properties. Here a highly efficient synthesis avenue to generate unsymmetric 1,4-diamino-2-butynes has been developed by microwave-assisted Cu(I)-catalyzed cross-A3-coupling/decarboxylative coupling of two different amines, formaldehyde, and propiolic acid through a domino process. This multicomponent reaction provides a series of target products in moderate to good yields with high chemoselectivity

  1,4-二氨基-2-丁炔显示出化学和生理特性。在这里，通过微波辅助 Cu(I) 催化的交叉 A 3 -偶联/脱羧偶联两种不同的胺、甲醛和丙炔酸，开发了一种生成不对称 1,4-二氨基-2-丁炔的高效合成途径通过多米诺骨牌过程。这种多组分反应以中等至良好的收率提供了一系列具有高化学选择性的目标产物。
• [EN] ANTIVIRAL PYRAZOLOPYRIDINONE COMPOUNDS<br/>[FR] COMPOSÉS ANTIVIRAUX DE PYRAZOLOPYRIDINONE
  申请人：NOVARTIS AG

  公开号：WO2021061898A1

  公开（公告）日：2021-04-01

  The invention provides compounds of Formula (I) as described herein, along with pharmaceutically acceptable salts, pharmaceutical compositions containing such compounds, and methods to use these compounds, salts and compositions for treating viral infections, particularly infections caused by herpesviruses.

  该发明提供了如下所述的化合物的化学式(I)，以及药学上可接受的盐、含有这些化合物的药物组合物，以及使用这些化合物、盐和组合物治疗病毒感染的方法，特别是由疱疹病毒引起的感染。
• Mutagenicity and chemistry of N-nitroso-N-(parasubstituted-benzyl)methylamines
  作者：George M. Singer、A. W. Andrews

  DOI：10.1021/jm00357a001

  日期：1983.3

  CH3O greater than CH3 greater than F much greater than COOH. No direct correlation was apparent, nor was there any obvious correlation between biological activity and the extent of base-catalyzed hydrogen-deuterium exchange at the alpha carbons.

  测试了鼠伤寒沙门氏菌TA 1535中N-亚硝基-N-（对位取代的苄基）甲胺的相对诱变性，以确定生物活性是否受到亚硝胺α碳上的电子密度的影响。效力的顺序如下：X = Cl大于CN大于Br大于NO2大于H大于CH3O大于CH3大于F大于COOH。没有直接的相关性是明显的，在生物活性和α-碳上碱催化的氢-氘交换的程度之间也没有任何明显的相关性。