13893-53-3

• 常用中文名：2-氨基-2,3-二甲基丁腈
• 常用英文名：2-Amino-2,3-dimethylbutanenitrile
• CAS号：13893-53-3
• 分子式：C₆H₁₂N₂
• 分子量：112.173
• 相关类别： 化学农药原药 除草剂 除草剂中间体
• 发布时间：2018-09-23 18:29:00
• 更新时间：2024-01-02 14:28:01
• 【用途一】
  2-氨基-2，3-二甲基丁腈是合成咪草酸、咪唑烟酸、咪唑乙烟酸、咪唑喹啉酸和甲氧咪草烟等多种咪唑啉酮类除草剂的中间体。

名称

• 中文名: 2-氨基-2,3-二甲基丁腈
• 英文名: 2-Amino-2,3-dimethylbutyronitrile
• 英文别名: NCXZ1&Y1&1; Butanenitrile, 2-amino-2,3-dimethyl-; MFCD00661864; 2-Amino-2,3-dimethylbutanenitrile

物化性质

• 密度: 0.9±0.1 g/cm3
• 沸点: 173.5±23.0 °C at 760 mmHg
• 分子式: C₆H₁₂N₂
• 分子量: 112.173
• 闪点: 58.8±22.6 °C
• 精确质量: 112.100044
• PSA: 49.81000
• LogP: 0.20
• 外观性状: 无色至淡黄色液体
• 蒸汽压: 1.3±0.3 mmHg at 25°C
• 折射率: 1.444
• 储存条件: 2-8°C
• 计算化学:

  1.疏水参数计算参考值（XlogP）:0.6

  2.氢键供体数量:1

  3.氢键受体数量:2

  4.可旋转化学键数量:1

  5.互变异构体数量:无

  6.拓扑分子极性表面积:49.8

  7.重原子数量:8

  8.表面电荷:0

  9.复杂度:120

  10.同位素原子数量:0

  11.确定原子立构中心数量:0

  12.不确定原子立构中心数量:1

  13.确定化学键立构中心数量:0

  14.不确定化学键立构中心数量:0

  15.共价键单元数量:1

MSDS

Material Safety Data Sheet Section1. Identification of the substance Product Name: 2-Amino-2,3-dimethylbutyronitrile Synonyms: Section2. Hazards identification Harmful by inhalation, in contact with skin, and if swallowed. Section3. Composition/information on ingredients. Ingredient name:2-Amino-2,3-dimethylbutyronitrile CAS number:13893-53-3 Section4. 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. Section5. 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. Section6. 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. Section7. 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: Section8. 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. Section9. Physical and chemical properties Appearance:Not specified Boiling point:No data No data Melting point: Flash point:No data Density:No data Molecular formula:C6H12N2 Molecular weight:112.2 Section10. Stability and reactivity Conditions to avoid: Heat, flames and sparks. Materials to avoid: Oxidizing agents. Possible hazardous combustion products: Carbon monoxide, nitrogen oxides. Section11. Toxicological information No data. Section12. Ecological information No data. Section13. 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. Section14. Transportation information Non-harzardous for air and ground transportation. Section15. 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. SECTION 16 - ADDITIONAL INFORMATION N/A

安全

• 危害码 (欧洲): T+
• 危险品运输编码: 2810.0
• 海关编码: 2926909090

合成路线

87-69-4 ~% 13893-53-3

文献：US4683324 A1, ;

90376-97-9 ~% 13893-53-3

文献：WO2004/46088 A1, ; Page 18 ;

563-80-4 151-50-8 ~86% 13893-53-3

文献：Jenny, Christjohannes; Heimgartner, Heinz Helvetica Chimica Acta, 1986 , vol. 69, p. 374 - 388

563-80-4 143-33-9 ~77% 13893-53-3

文献：Deng; Liu Synthesis, 2001 , # 16 p. 2445 - 2449

563-80-4 74-90-8 ~% 13893-53-3

文献：Journal of medicinal chemistry, , vol. 9, # 6 p. 911 - 920

上下游产品

上游产品  5
87-69-4 563-80-4 151-50-8 143-33-9
74-90-8
下游产品  2
40963-14-2 115852-48-7

制备

【方法一】
其制备方法是在反应瓶中加入氰化钠、水及浓氨水，室温下搅拌，使氰化钠完全溶解，再加入NH₄Cl和相转移催化剂苄基三乙基氯化铵，在搅拌下滴加甲基异丙基酮，控制滴加速度，使液温不超过30℃，加完后室温搅拌4～6h，分层静止，分出有机相，水相用二氯甲烷萃取2次，合并有机相，用无水硫酸钠干燥，有机相经过滤，滤液常压蒸馏，回收二氯甲烷，并蒸去少量未反应的甲基异丙基甲酮，减压蒸馏收集85～87℃/0.94 kPa馏分为成品。

海关

海关编码	2926909090
中文概述	2926909090 其他腈基化合物. 增值税率:17.0% 退税率:9.0% 监管条件:无 最惠国关税:6.5% 普通关税:30.0%
申报要素	品名, 成分含量, 用途
Summary	HS:2926909090 other nitrile-function compounds VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%