CAS: 96568-04-6; Ethyl 3-(2,6-Dichloro-5-Fluoro-3-Pyridyl)-3-Oxopropionate

• 英文名称Ethyl 3-(2,6-Dichloro-5-Fluoro-3-Pyridyl)-3-Oxopropionate
• 中文名称3-(2,6-二氯-5-氟吡啶-3-基)-3-氧代丙酸乙酯
• IUPAC名称ethyl 3-(2,6-dichloro-5-fluoropyridin-3-yl)-3-oxopropanoate
• 其它别名氟氯烟酯; Nicotinylacetate
• CAS编号96568-04-6
• MFCD编号:MFCD00799535
• EINECS号:627-012-4
• 分子式:C10H8Cl2FNO3
• 分子量:280.08
• 产品CID: 2018008
• 产品分类有机原料→分子砌块→芳杂环类化合物→吡啶类化合物

• 相似结构搜索
• InChIKey: IEUHWNLWVMLHHC-UHFFFAOYSA-N
• InChI=1S/C10H8Cl2FNO3/c1-2-17-8(16)4-7(15)5-3-6(13)10(12)14-9(5)11/h3H,2,4H2,1H3…
• 计算化学: 氢键受体数4.0氢键供体数0可旋转键数4

相似化合物

物理性质

• 熔点68-72°C
• 沸点363.4±37.0°C at 760 mmHg
• 闪点173.6±26.5 °C
• 密度1.4±0.1 g/cm3
• pKa:9.43±0.50(预测)
• PSA:56.26
• LogP:2.6634
• 折射率1.521
• 蒸汽压0.0±0.8 mmHg at 25°C
• 溶解性Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
• 敏感性遵照规定使用和储存则不会分解。
• 外观形态白色至类白色固体
• 储存条件密封干燥,冷冻保存, 低于 -20°C
• 产品应用医药中间体.
• 性质描述类白色或微黄色结晶粉末,熔点68-72°C

MSDS等安全信息

• GHS象形图
• GHS符号GHS07;
  注释: Exclamation mark
• 危险类别皮肤腐蚀/刺激 类别2
  严重眼刺激 类别2
  特定目标器官毒性 - 单次接触 类别3
• 警示词Warning(警告)
• 危险描述H315 |造成皮肤刺激.
  H319 |造成严重眼刺激.
  H335 |可能引起呼吸道刺激.
• 防范说明P261-P264-P271-P280-P302+P352-P304+P340-P362+P364-P405-P501
• UN编号NONH for all modes of transport
• 危险品标志Xi
• 风险等级Irritant
• 安全声明26-36-37/39
• 危险类别码36/37/38
• WGK Germany3

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 2,6-Dichloro-5-Fluoro-Pyridine-3-Acetoacetate 主要起始原料 Ethyl Potassium Malonate And 2,6-Dichloro-5-Fluoro-3-Pyridinecarbonitrile
• 6148-64-7 + 96568-02-4 = 96568-04-6
  反应条件:1.1 Reagents: Triethylamine,Magnesium Chloride Solvents: Ethyl Acetate1.2 -
  标题:A Safe,Economical Method For The Preparation Of β-Oxo Esters
  作者:Clay,Ronald J.; Collom,Thomas A.; Karrick,Gregory L.; Wemple,James
  参考文献:Synthesis 日期:1993 卷标:(3) 页码:290-2]
  
  82671-02-1 + 105-36-2 = 96568-04-6
  反应条件:1.1 Reagents: Zinc Catalysts: Methanesulfonic Acid Solvents: Tetrahydrofuran; 1 H,Reflux1.2 1 H,Rt; 0.5 - 2 H,Reflux; Reflux -> 10 °C1.3 Reagents: Hydrochloric Acid Solvents: Water; Ph 2 - 3,0 - 10 °C1.4 Catalysts: Sulfuric Acid Solvents: Ethanol,Water; 20 - 30 °C; 2 - 3 H,20 - 30 °C
  标题:Process For Preparation Of Ethyl 2,6-Dichloro-5-Fluoronicotinoylacetate
  参考文献:China]
  
  82671-02-1 + 105-36-2 = 96568-04-6
  反应条件:1.1 Reagents: Methanesulfonic Acid,Zinc Solvents: Tetrahydrofuran; 1.5 H,Reflux1.2 1.5 H,Reflux; 2.5 H,Reflux1.3 Reagents: Hydrochloric Acid Solvents: Water; Ph 2 - 31.4 Reagents: Sulfuric Acid Solvents: Ethanol,Water; Rt; 2 H,Rt
  标题:Synthesis Of Ethyl 2,6-Dichloro-5-Fluoronicotinoylacetate
  作者:Liu,Qiaoyun; Chen,Wenhua; Guo,Liang
  参考文献:Zhongguo Yiyao Gongye Zazhi 日期:2010 卷标:41(8) 页码:571-572]
  
  6148-64-7 + 96568-02-4 = 96568-04-6
  反应条件:1.1 Reagents: Triethylamine,Magnesium Chloride Solvents: Ethyl Acetate; 0 - 5 °C; 0.5 H,5 °C -> 35 °C; 6 H,35 °C1.2 0 - 10 °C; 10 °C -> Rt; 12 H,Rt; Rt -> 0 °C1.3 Reagents: Hydrochloric Acid Solvents: Water; < 20 °C
  标题:Synthesis Of Ethyl 2,6-Dichloro-5-Fluoronicotinoyl Acetate
  作者:Qiu,Jiping; Gao,Zhongliang; Zhou,Yanfeng
  参考文献:Zhongguo Yiyao Gongye Zazhi 日期:2007 卷标:38(10) 页码:694-695]
  
  6148-64-7 + 82671-02-1 = 96568-04-6
  反应条件:1.1 Catalysts: Zinc Chloride Solvents: 1,2-Dichloroethane; Reflux1.2 Reagents: Hydrochloric Acid Solvents: Water; 4 H,90 °C
  标题:A Catalytic Process For Preparing (Hetero)Aromatic Beta-Ketoesters From Metal Organyl Malonates And (Hetero)Arylnitriles
  参考文献:World Intellectual Property Organization]
  
  82671-02-1 + 105-36-2 = 96568-04-6
  反应条件:1.1 Reagents: Zinc Catalysts: Methanesulfonic Acid Solvents: Tetrahydrofuran; Reflux; 1 H,Reflux; 0.5 H,Reflux; Reflux -> 10 °C1.2 Reagents: Hydrochloric Acid Solvents: Water; 0 - 10 °C; 10 °C -> Rt; 2 H,Rt; 2 H,0 - 5 °C
  标题:An Improved,One-Pot Process For Preparing Beta-Keto Esters From Nitriles And Alpha-Halo Esters By The Blaise Reaction,Using Zinc Plus Organic Acid Catalysts,And Application To The Preparation Of Pyridine And Benzene Intermediates For Quinoline Antibiotics.
  参考文献:World Intellectual Property Organization]
  
  190392-29-1 = 96568-04-6
  反应条件:1.1 Reagents: P-Toluenesulfonic Acid,Pyridine Solvents: Ethanol
  标题:An Alternative Synthesis Of Ethyl 3-(2-Chloro-4,5-Difluorophenyl)-3-Oxopropionate And Ethyl 3-(2,6-Dichloro-5-Fluoropyridin-3-Yl)-3-Oxopropionate
  作者:Urban,Frank J.; Moore,Bernard S.; Spargo,Peter L.
  参考文献:Organic Preparations And Procedures International 日期:1997 卷标:29(2) 页码:231-234]
  
  96568-03-5 = 96568-04-6
  反应条件:1.1 Reagents: P-Toluenesulfonic Acid Solvents: Water; 5 H,Reflux
  标题:Synthesis,Antimycobacterial And Antibacterial Activity Of 1-(6-Amino-3,5-Difluoropyridin-2-Yl)Fluoroquinolone Derivatives Containing An Oxime Functional Moiety
  作者:Huang,Ju; Wang,Minghua; Wang,Bin; Wu,Zhaoyang; Liu,Mingliang; Et Al
  参考文献:Bioorganic & Medicinal Chemistry Letters 日期:2016 卷标:26(9) 页码:2262-2267]
  
  1071-46-1 + 96568-02-4 = 96568-04-6
  反应条件:1.1 Reagents: Butyllithium Catalysts: 2,2′-Biquinoline Solvents: Tetrahydrofuran,Hexane; -30 °C; -5 °C; -5 °C -> -50 °C1.2 Solvents: Tetrahydrofuran; -50 °C; -50 °C -> Rt; 1 H,Rt1.3 Reagents: Hydrochloric Acid Solvents: Water; Acidified,Rt
  标题:Preparation Of Guanidine And Biguanidine Derivatives As Antiviral And Antimicrobial Agents
  参考文献:United States]
  
  6148-64-7 + 82671-02-1 = 96568-04-6
  反应条件:1.1 Catalysts: Zinc Chloride Solvents: 1,2-Dichloroethane; 3 H,Reflux1.2 Reagents: Hydrochloric Acid Solvents: Water; 30 Min,Reflux; Reflux -> Rt
  标题:Discovery Of The Decarboxylative Blaise Reaction And Its Application To The Efficient Synthesis Of Ethyl 2,6-Dichloro-5-Fluoronicotinoylacetate
  作者:Lee,Jae Hoon; Choi,Bo Seung; Chang,Jay Hyok; Kim,Sam Sik; Shin,Hyunik
  参考文献:Organic Process Research & Development 日期:2007 卷标:11(6) 页码:1062-1064]
  
  82671-02-1 + 105-36-2 = 96568-04-6
  反应条件:1.1 Reagents: Methanesulfonic Acid,Zinc Solvents: Tetrahydrofuran; 10 Min,Reflux1.2 2.5 H,Reflux; 0.5 H,Reflux; Reflux -> 0 °C1.3 Reagents: Hydrochloric Acid Solvents: Water; 0 - 5 °C; 5 °C -> Rt; 1 H,Rt
  标题:Efficient And Scalable Synthesis Of Ethyl 2,6-Dichloro-5-Fluoronicotinoyl Acetate Using The Blaise Reaction As A Key Step
  作者:Choi,Bo Seung; Chang,Jay Hyok; Choi,Hyeong-Wook; Kim,Young Keun; Lee,Ki Kon; Et Al
  参考文献:Organic Process Research & Development 日期:2005 卷标:9(3) 页码:311-313]
  
  96568-03-5 = 96568-04-6
  反应条件:1.1 Catalysts: P-Toluenesulfonic Acid Solvents: Water; 10 H,Reflux
  标题:Synthesis Of Ethyl 3-(2,6-Dichloro-5-Fluoropyridin-3-Yl)-3-Oxopropionate
  作者:Chen,Lei; Gao,Zhongliang; Liu,Yan; Zhu,Qiufeng
  参考文献:Jingxi Huagong Zhongjianti 日期:2005 卷标:35(6) 页码:29-31]
  
  108108-34-5 = 96568-04-6
  反应条件:1.1 Reagents: Sodium Hydride Solvents: Tetrahydrofuran; 30 Min,Rt1.2 Reflux1.3 Reagents: Ammonium Chloride Solvents: Water
  标题:Multi-Substituted Nitrogen-Containing Heterocyclic Derivatives,Its Preparation Method And Application
  参考文献:China

海关参考信息

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  2912110000-甲醛
  2912120000-乙醛
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