CAS: 86728-85-0; Ethyl (S)-4-Chloro-3-Hydroxybutanoate

• 英文名称Ethyl (S)-4-Chloro-3-Hydroxybutanoate
• 中文名称(S)-4-氯-3-羟基丁酸乙酯
• IUPAC名称ethyl (S)-4-chloro-3-hydroxybutanoate
• 其它别名S-4-氯-3-羟基丁酸乙酯; S(-)Ethyl-4-Chloro-3-Hydroxybutyrate
• CAS编号86728-85-0
• MFCD编号:MFCD00211241
• EINECS号:617-912-5
• FDA UNII编号:4LVQ2A7DDJ
• 分子式:C6H11ClO3
• 分子量:166.6
• 产品CID: 1870610
• 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: ZAJNMXDBJKCCAT-YFKPBYRVSA-N
• InChI=1S/C6H11ClO3/c1-2-10-6(9)3-5(8)4-7/h5,8H,2-4H2,1H3/t5-/m0/s1…
• 计算化学: 氢键受体数3.0氢键供体数1可旋转键数4

相似化合物

物理性质

• 沸点93-95°C at 5 mmHg
• 闪点113°C
• 密度1.19
• PH:-14.5 º (c=neat)
• pKa:13.23±0.20(预测)
• PSA:46.53
• LogP:0.5393
• 旋光度-14.5º(C=NEAT)
• 折射率1.453
• 蒸汽压0.0±1.2 mmHg at 25°C
• 敏感性按规定使用和贮存的不会分解，避氧化剂、碱、酸、胺，醇，硫醇
• 外观形态透明无色至黄色液体
• 储存条件置于阴暗处,密封, 常温干燥保存
• 性质描述相对密度1.190,沸点93-95°C.

MSDS等安全信息

• GHS象形图
• GHS符号GHS07 & GHS05;
  注释: Exclamation mark & Corrosion
• 危险类别急性毒性 类别4(经口)
  严重眼损伤 类别1
  皮肤腐蚀/刺激 类别2
  严重眼刺激 类别2
• 警示词Danger(危险)
• 危险描述H302 |吞咽有害.
  H318 |造成严重眼损伤.
  H315 |造成皮肤刺激.
  H319 |造成严重眼刺激.
• 防范说明P264-P270-P280-P330-P501
• 危险等级8
• UN编号1760.0
• 危险品标志Xi,Xn
• 包装等级Ⅲ
• 安全声明26-36-39
• 危险类别码41-22
• WGK Germany3

欧盟法规

上下游产品

合成工艺路线路线简述

• 127913-44-4 = 86728-85-0
  反应条件:1.1 Reagents: Hydrochloric Acid Solvents: Ethanol
  标题:A New Practical Synthesis Of Ethyl (R)-(-)-4-Cyano-3-Hydroxybutyrate From (S)-3-Chloro-1,2-Propanediol
  作者:Jiang,Chengjun; Et Al
  参考文献:Letters In Organic Chemistry 日期:2012 卷标:9(7) 页码:520-521]
  
  201027-92-1 = 86728-85-0
  反应条件:1.1 Catalysts: Hydrochloric Acid; 3 H,20 °C
  标题:Preparation Of Ethyl (R)-(-)-4-Cyano-3-Hydroxybutyrate
  作者:Hong,Huabin; Et Al
  参考文献:Zhongguo Yiyao Gongye Zazhi 日期:2009 卷标:40(7) 页码:486-487]
  
  67843-74-7 = 86728-85-0
  反应条件:1.1 Solvents: Water; 0 °C1.2 Reagents: Sulfuric Acid Solvents: Water; Ph 8; 2 H,0 °C2.1 Catalysts: Hydrochloric Acid; 3 H,20 °C
  标题:Preparation Of Ethyl (R)-(-)-4-Cyano-3-Hydroxybutyrate
  作者:Hong,Huabin; Et Al
  参考文献:Zhongguo Yiyao Gongye Zazhi 日期:2009 卷标:40(7) 页码:486-487]
  
  638-07-3 = 86728-85-0 + 90866-33-4
  反应条件:1.1 Reagents: Glucose,Nadp,Nad,Glucose 6-Phosphate,Isopropanol,Allyl Bromide,Sodium Hydroxide,Sodium Phosphate,Magnesium Chloride Catalysts: Glucose 6-Phosphate Dehydrogenase,Hexokinase,Alcohol Dehydrogenase Solvents: Butyl Acetate,Water; 1 H,Ph 7.0,30 °C; 4 H,Ph 7.0,30 °C; 6 H,Ph 7.0,30 °C
  标题:Bioconversion Of Ethyl 4-Chloro-3-Oxobutanoate By Permeabilized Fresh Brewer'S Yeast Cells In The Presence Of Allyl Bromide
  作者:Yu,Ming-An; Et Al
  参考文献:Journal Of Industrial Microbiology & Biotechnology 日期:2007 卷标:34(2) 页码:151-156]
  
  638-07-3 = 86728-85-0
  反应条件:1.1 Reagents: Isopropanol Catalysts: Alcohol Dehydrogenase Solvents: Butyl Acetate,Water; 72 H,Ph 7.0,30 °C
  标题:Efficient Synthesis Of Optically Pure Alcohols By Asymmetric Hydrogen-Transfer Biocatalysis: Application Of Engineered Enzymes In A 2-Propanol-Water Medium
  作者:Itoh,Nobuya; Et Al
  参考文献:Applied Microbiology And Biotechnology 日期:2012 卷标:93(3) 页码:1075-1085]
  
  638-07-3 = 86728-85-0
  反应条件:1.1 Reagents: Glucose,Nadh Catalysts: Alcohol Dehydrogenase Solvents: Water; 17 H,Ph 6.5,30 °C
  标题:Purification And Characterization Of An Nadh-Dependent Alcohol Dehydrogenase From Candida Maris For The Synthesis Of Optically Active 1-(Pyridyl)Ethanol Derivatives
  作者:Kawano,Shigeru; Et Al
  参考文献:Bioscience 日期:2011 卷标:75(6) 页码:1055-1060]
  
  146864-19-9 = 86728-85-0
  反应条件:1.1 Solvents: Water; 8 H,25 °C1.2 Reagents: Sulfuric Acid Solvents: Water2.1 Reagents: Hydrochloric Acid Solvents: Ethanol
  标题:A New Practical Synthesis Of Ethyl (R)-(-)-4-Cyano-3-Hydroxybutyrate From (S)-3-Chloro-1,2-Propanediol
  作者:Jiang,Chengjun; Et Al
  参考文献:Letters In Organic Chemistry 日期:2012 卷标:9(7) 页码:520-521]
  
  60827-45-4 = 86728-85-0
  反应条件:1.1 Reagents: Thionyl Chloride Solvents: Dichloromethane; 2 H2.1 Solvents: Water; 8 H,25 °C2.2 Reagents: Sulfuric Acid Solvents: Water3.1 Reagents: Hydrochloric Acid Solvents: Ethanol
  标题:A New Practical Synthesis Of Ethyl (R)-(-)-4-Cyano-3-Hydroxybutyrate From (S)-3-Chloro-1,2-Propanediol
  作者:Jiang,Chengjun; Et Al
  参考文献:Letters In Organic Chemistry 日期:2012 卷标:9(7) 页码:520-521]
  
  638-07-3 = 86728-85-0 + 90866-33-4
  反应条件:1.1 Solvents: Water; 72 H,28 °C1.2 Reagents: Hydrochloric Acid Solvents: Water; Acidified
  标题:Diplogelasinospora Grovesii Imi 171018,A New Whole Cell Biocatalyst For The Stereoselective Reduction Of Ketones
  作者:Carballeira,Jose D.; Et Al
  参考文献:Tetrahedron: Asymmetry 日期:2004 卷标:15(6) 页码:951-962]
  
  638-07-3 = 86728-85-0 + 90866-33-4
  反应条件:1.1 Reagents: Glucose,Nadp,Sodium Carbonate Catalysts: Copper; Ph 7,30 °C
  标题:Highly Efficient Synthesis Of Pharmaceutically Relevant Chiral 3-N-Substituted-Azacyclic Alcohols Using Two Enantiocomplementary Short Chain Dehydrogenases
  作者:Yang,Lin; Et Al
  参考文献:Biochemical Engineering Journal 日期:2022 卷标:178]
  
  638-07-3 + 526-95-4 = 86728-85-0 + 5287-64-9
  反应条件:1.1 Reagents: Tris(Hydroxymethyl)Aminomethane Hydrochloride Catalysts: Gluconate 5-Dehydrogenase,Carbonyl Reductase (Nadph) Solvents: Butyl Acetate; 6 H,Ph 8,30 °C; 2 H
  标题:Chemo-Enzymatic Cascades Producing 2,5-Furandicarboxylic Acid Precursors Viad-Gluconate "Barbell Oxidation" And Dehydration
  作者:Chen,Jiao; Et Al
  参考文献:Green Chemistry 日期:2023 卷标:25(18) 页码:7126-7140]
  
  58367-01-4 = 86728-85-0 + 5287-64-9
  反应条件:1.1 -2.1 Reagents: Tris(Hydroxymethyl)Aminomethane Hydrochloride Catalysts: Gluconate 5-Dehydrogenase,Carbonyl Reductase (Nadph) Solvents: Butyl Acetate; 6 H,Ph 8,30 °C; 2 H
  标题:Chemo-Enzymatic Cascades Producing 2,5-Furandicarboxylic Acid Precursors Viad-Gluconate "Barbell Oxidation" And Dehydration
  作者:Chen,Jiao; Et Al
  参考文献:Green Chemistry 日期:2023 卷标:25(18) 页码:7126-7140

海关参考信息

• 2905122000-异丙醇
  2905399001-1,3-丙二醇
  2905590020-2-氯乙醇
  2909110000-乙醚
• 💡 提示：海关信息按照顺序优先匹配，如需确认的海关信息，请参考相关资料。
• 详情请参考：📖 海关编码查询和海关进出口税则

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