CAS: 94-05-3; Ethyl (Ethoxymethylene)Cyanoacetate

• 英文名称Ethyl (Ethoxymethylene)Cyanoacetate
• 中文名称2-氰基-3-乙氧基丙烯酸乙酯
• IUPAC名称ethyl (E)-2-cyano-3-ethoxyacrylate
• 其它别名乙氧基亚甲基氰乙酸乙酯; Acrylic Acid, 2-Cyano-3-Ethoxy-, Ethyl Ester (6Ci,7Ci,8Ci); 2-(Ethoxymethylene)-2-Cyanoacetic Acid Ethyl Ester; 2-Cyano-3-Ethoxy-2-Propenoic Acid Ethyl Ester; Ethyl Ethoxymethylenecyanoacetate
• CAS编号94-05-3
• MFCD编号:MFCD00009136
• EINECS号:202-299-5
• 分子式:C8H11NO3
• 分子量:169.18
• 产品CID: 2469078
• 产品分类有机原料→分子砌块→脂肪链类化合物

• 相似结构搜索
• InChIKey: KTMGNAIGXYODKQ-UHFFFAOYSA-N
• InChI=1S/C8H11NO3/c1-3-11-6-7(5-9)8(10)12-4-2/h6H,3-4H2,1-2H3/b7-6-…
• 计算化学: 氢键受体数4.0氢键供体数0.0可旋转键数4.0

相似化合物

物理性质

• 熔点49-51°C
• 沸点305.1±0.0 °C at 760 mmHg
• 闪点130°C
• 密度1.1±0.1 g/cm3
• PSA:59.32
• LogP:0.99348
• 折射率1.452
• 蒸汽压0.0±0.6 mmHg at 25°C
• 溶解性Chloroform, Methanol
• 外观形态白色至黄色结晶块状物或晶体
• 储存条件惰性气氛,室温
• 产品应用医药中间体.
• 性质描述浅黄色结晶.熔点51-53°C,沸点190-191°C(4.0kPa).

MSDS等安全信息

• GHS象形图
• GHS符号GHS07;
  注释: Exclamation mark
• 危险类别急性毒性 类别4(经口)
  特定目标器官毒性 - 单次接触 类别3
  皮肤腐蚀/刺激 类别2
  严重眼刺激 类别2
  严重眼损伤 类别1
  呼吸道致敏 类别1
  皮肤致敏 类别1
  严重眼刺激 类别2A
  急性毒性 类别3(经口)
• 警示词Warning(警告)
• 危险描述H302 |吞咽有害.
  H335 |可能引起呼吸道刺激.
  H315 |造成皮肤刺激.
  H319 |造成严重眼刺激.
  H318 |造成严重眼损伤.
  H334 |吸入可能引起过敏或哮喘症状或呼吸困难.
  H317 |可能引起皮肤过敏反应.
  H301 |吞咽会中毒.
• 防范说明P261-P264-P270-P271-P272-P280-P285-P302+P352-P304+P340-P330-P362+P364-P501
• 危险等级9
• UN编号3335.0
• 危险品标志Xi,T,Xn
• 风险等级Toxic
• 包装等级Ⅲ
• 安全声明26-37/39
• 危险类别码36/37/38-42/43-41-37/38-22
• WGK Germany1

欧盟法规

上下游产品

合成工艺路线路线简述

• 合成目标产物 Ethyl (Ethoxymethylene)Cyanoacetate 主要起始原料 Ethanol And Ethyl 2-Cyano-3-(Dimethylamino)Acrylate
• 105-56-6 = 94-05-3
  反应条件:1.1 Solvents: Propionic Acid,Acetic Anhydride; Rt -> 120 °C; 8 H
  标题:Synthesis Of Pyrazosulfuron-Ethyl
  作者:Wang,Baoyu; Xu,Jingzhe; Jiang,Rishan
  参考文献:Yanbian Daxue Xuebao 日期:2002 卷标:28(3) 页码:176-179]
  
  16849-87-9 = 94-05-3
  反应条件:1.1 Reagents: Hydrochloric Acid; 2 H,78 °C; 3 H,Reflux
  标题:Green Preparation Of Ethyl 2-Cyano-3-Ethoxyacrylate Derivatives
  参考文献:China]
  
  105-56-6 = 94-05-3
  反应条件:1.1 Reagents: Zinc Chloride Solvents: Acetic Anhydride; Rt -> 110 °C; 1 H,110 - 120 °C; 1 H,130 - 140 °C
  标题:Synthesis Of Allopurinol
  作者:Wei,Ben-Mei; Zhang,Zhi-Yong
  参考文献:Huaxue Shiji 日期:2007 卷标:29(10) 页码:635-636]
  
  105-56-6 = 94-05-3
  反应条件:1.1 Catalysts: Acetic Acid,Montmorillonite ((Al1.33-1.67Mg0.33-0.67)(Ca0-1Na0-1)0.33Si4(Oh)2O10.Xh2O),Zinc Chloride
  标题:Preparation Of Cyanomalonic Acid Derivatives From Malononitrile Derivatives And Trialkyl Orthocarboxylates
  参考文献:Switzerland]
  
  105-56-6 = 94-05-3
  反应条件:1.1 Reagents: Acetic Anhydride; 1 H,140 °C; 1 H,150 °C
  标题:Synthesis Of Fluoro Containing Derivatives Of Pyrazolo[3,4-D]Pyrimidines. Message 1. Synthesis Of Fluoro Containing 1-Phenyl-1H-Pyrazolo[3,4-D] [1,3]Oxazines And Fluorobenzamides Of 5-(Fluorobenzoylamino)-1-Phenyl-1H-Pyrazol-4-Carboxylic Acid
  作者:Zhidkov,M. E.; Kutkin,A. V.; Eleev,A. F.
  参考文献:Fluorine Notes 日期:2014 卷标:95]
  
  105-56-6 = 94-05-3
  反应条件:1.1 Reagents: Acetic Anhydride; 120 Min,125 °C
  标题:Solvent-Free Synthesis Of Quinolone Derivatives
  作者:Cernuchova,Petra; Vo-Thanh,Giang; Milata,Viktor; Loupy,Andre
  参考文献:Heterocycles 日期:2004 卷标:64 页码:177-191]
  
  105-56-6 = 94-05-3
  反应条件:1.1 Reagents: Acetic Anhydride; Rt -> 140 °C; 5 H,140 °C
  标题:Multisubstituted Aromatic Compounds As Inhibitors Of Thrombin And Their Preparation
  参考文献:United States]
  
  105-56-6 = 94-05-3
  反应条件:1.1 Solvents: Acetic Anhydride; Rt -> 140 °C; 5 H,140 °C
  标题:Multisubstituted Pyrazole And Triazole Compounds As Serine Protease Inhibitors And Their Preparation,Pharmaceutical Compositions And Use In The Treatment Of Kallikrein Related Diseases
  参考文献:World Intellectual Property Organization]
  
  105-56-6 = 94-05-3
  反应条件:1.1 Solvents: Acetic Anhydride; 4 H,100 °C
  标题:Synthesis And Physicochemical Properties Of Merocyanine Dyes Based Dihydropyridine And Fragments Of Cyanoacetic Acid Derivatives
  作者:Borisova,Irina A.; Zubarev,Andrey A.; Rodinovskaya,Lyudmila A.; Shestopalov,Anatoliy M.
  参考文献:Arkivoc (Gainesville 日期:2017 卷标:(3) 页码:73-86]
  
  105-56-6 = 94-05-3
  反应条件:1.1 Reagents: Acetic Anhydride; 5 H,130 °C
  标题:Synthesis Of Pemirolast Potassium
  作者:Zou,Pei; Xie,Minhao; Luo,Shineng; He,Yongjun; Liu,Yaling
  参考文献:Zhongguo Yiyao Gongye Zazhi 日期:2002 卷标:33(5) 页码:215-216]
  
  105-56-6 = 94-05-3
  反应条件:1.1 Reagents: Acetic Anhydride Catalysts: Zinc Chloride; Rt -> 110 °C; 1 H,110 °C; 110 °C -> 128 °C1.2 Reagents: Acetic Anhydride; 128 °C
  标题:Improved Synthesis Of 1H-Pyrazole-4-Carboxylic Acid
  作者:Ma,Yumei; Jia,Yunhong; Wang,Lidong; Cai,Dong
  参考文献:Guangzhou Huaxue 日期:2011 卷标:36(1) 页码:42-45]
  
  105-56-6 = 94-05-3
  反应条件:1.1 Catalysts: Zinc Chloride Solvents: Acetic Anhydride; 1 H,Rt -> 110 °C; 110 °C -> 128 °C
  标题:Synthesis Of 1H-Pyrazole-4-Carboxylic Acid
  作者:Jia,Yunhong; Ma,Yumei; Wang,Lidong; Cai,Dong
  参考文献:Nongyao 日期:2011 卷标:50(2) 页码:100-101]
  
  105-56-6 = 94-05-3
  反应条件:1.1 Catalysts: Acetic Acid; Rt -> 125 °C; 20 H,125 °C; 125 °C -> 135 °C
  标题:Preparation Of Ethyl Ethoxymethylene Cyanoacetate
  参考文献:China]
  
  105-56-6 = 94-05-3
  反应条件:1.1 Solvents: Acetic Anhydride; 3 H,120 °C
  标题:Preparation Of Quinoline Derivatives As Tyrosine Kinase Inhibitors
  参考文献:China]
  
  105-56-6 = 94-05-3
  反应条件:1.1 Solvents: Acetic Anhydride; 3 H,120 °C
  标题:Study On The Synthesis Of Pemirolast Potassium
  作者:Wang,Fu-Dong; Li,Qian-He; Peng,Dong-Ming
  参考文献:Hunan Shifan Daxue Ziran Kexue Xuebao 日期:2004 卷标:27(2) 页码:60-62]
  
  105-56-6 = 94-05-3
  反应条件:1.1 Catalysts: Nickel Sulfate (Niso4) Solvents: Methanol; Rt -> 150 °C
  标题:Synthesis Of An Intermediate Of 2-(2-Hydroxyethyl)-3-Amino-4-Carboxypyrazole
  作者:Guo,Junjing; Fu,Guanglong; Wu,Qingli; Xu,Peichun
  参考文献:Zhongguo Yaoxue Zazhi (Beijing 日期:2009 卷标:44(10) 页码:796-798]
  
  105-56-6 = 94-05-3
  反应条件:1.1 Solvents: Acetic Anhydride; 5 H,150 - 160 °C; 160 °C -> Rt
  标题:Thiazolinone 3,4-Disubstituted Quinolines As Cdk1 Inhibitors For Treating Cancer
  参考文献:United States]
  
  105-56-6 = 94-05-3
  反应条件:1.1 Reagents: Acetic Anhydride Solvents: Toluene; 28 H,Rt -> 110 °C1.2 Solvents: Toluene; Rt -> 44 °C1.3 Solvents: Heptane; 30 Min,44 °C; 2 H,44 °C -> 19 °C; 2 H,19 °C1.4 Reagents: Heptane; 45 Min,19 °C; 2 H,19 °C -> 4 °C; 2 H,4 °C
  标题:Efficient,Protecting Group Free Kilogram-Scale Synthesis Of The Jak1 Inhibitor Gdc-4379
  作者:Stumpf,Andreas; Burkhard,Johannes; Xu,Di; Marx,Andreas; Lao,David; Et Al
  参考文献:Organic Process Research & Development 日期:2021 卷标:25(11) 页码:2537-2550]
  
  105-56-6 = 94-05-3
  反应条件:1.1 Solvents: Acetic Anhydride; Rt -> 140 °C; 5 H,140 °C
  标题:Multisubstituted Aromatic Compounds As Inhibitors Of Thrombin And Their Preparation And Use In The Treatment Of Thrombotic Disorders
  参考文献:World Intellectual Property Organization]
  
  59747-05-6 = 94-05-3 [标题:Reaction Conditions
  标题:Ethyl 3-Arylamino-2-Cyanoacrylates
  作者:Kristen,H.; Hamann,O.
  参考文献:Pharmazie 日期:1976 卷标:31(4) 页码:222-4

海关参考信息

• 2901210000-乙烯
  2901220000-丙烯
  2905121000-正丙醇
  2909110000-乙醚
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专利信息

其他信息查阅

• ➥ 象形图和危险代码
• ➥ 防范代码详解
• ➥ 危险代码说明
• ➥ Globally Harmonized System
• ➥ REACH监管