CAS: 83-13-6; Diethyl 2-Phenylmalonate

• 英文名称Diethyl 2-Phenylmalonate
• 中文名称苯基丙二酸二乙酯
• IUPAC名称diethyl 2-phenylpropanedioate
• 其它别名苯丙二酸二乙酯; Phenylpropanedioic Acid Diethyl Ester; Diethyl Phenylmalonate
• CAS编号83-13-6
• MFCD编号:MFCD00009144
• EINECS号:201-456-5
• FDA UNII编号:XVQ6PE5CLT
• 分子式:C13H16O4
• 分子量:236.26
• 产品CID: 1820486
• 产品分类有机原料→分子砌块→芳环类化合物→苯类化合物

• 相似结构搜索
• InChIKey: FGYDHYCFHBSNPE-UHFFFAOYSA-N
• InChI=1S/C13H16O4/c1-3-16-12(14)11(13(15)17-4-2)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3…
• 计算化学: 氢键受体数4.0氢键供体数0.0可旋转键数5.0

物理性质

• 熔点16-17°C
• 沸点301°C at 760 mmHg
• 闪点110°C
• 密度1.1±0.1 g/cm3
• pKa:11.84±0.46(预测)
• PSA:52.6
• LogP:1.8964
• 折射率1.500
• 蒸汽压0.0±0.6 mmHg at 25°C
• 溶解性Immiscible
• 外观形态透明无色至黄色熔融后为液体
• 储存条件密封, 常温干燥保存
• 产品应用医药中间体,用于生产苯巴比妥等.
• 性质描述该品熔点16-17°C,沸点205°C(分解),170-172°C(1.87kPa),168°C(1.6kPa).溶于乙醇.密度1.095g/mLat25°C,折光系数n20/D1.491

MSDS等安全信息

• GHS符号GHS07
• 危险类别特定目标器官毒性 - 单次接触 类别3
  皮肤腐蚀/刺激 类别2
  严重眼刺激 类别2A
• 警示词Warning
• 危险描述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.
• 防范说明P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
• UN编号NONH for all modes of transport
• 危险品标志Xi
• 安全声明23-24/25
• 危险类别码May cause irritation; [Alfa Aesar MSDS]
• 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 Diethyl Phenylmalonate 主要起始原料 Bromobenzene And Diethyl Malonate
• 591-50-4 + 105-53-3 = 83-13-6
  反应条件:1.1 Reagents: Barium Hydroxide Catalysts: Disodium Tetrachloropalladate Solvents: Dimethylacetamide
  标题:Barium Hydroxide
  作者:Abdel-Magid,Ahmed F.
  参考文献:E-Eros Encyclopedia Of Reagents For Organic Synthesis 日期:2007 卷标:1 页码:1-6]
  
  50790-26-6 = 83-13-6
  反应条件:1.1 Reagents: Triethylaluminum Catalysts: Rhodium,Trichloro[2,2′-(2,6-Pyridinediyl-Kn)Bis[3,5-Dihydro-5-Methyl-5-(1-Methy... Solvents: Toluene; 3 H,20 °C
  标题:Rhodium-Catalyzed Deallylation Of Allylmalonates And Related Compounds
  作者:Tursky,Matyas; Et Al
  参考文献:Organometallics 日期:2006 卷标:25(4) 页码:901-907]
  
  50790-26-6 = 83-13-6
  反应条件:1.1 Reagents: Triethylaluminum Catalysts: Bis(Triphenylphosphine) Nickel Dibromide Solvents: Toluene; 24 H,20 °C1.2 Reagents: Water; Rt1.3 Reagents: Hydrochloric Acid Solvents: Water; Rt
  标题:Catalytic Deallylation Of Allyl- And Diallylmalonates
  作者:Necas,David; Et Al
  参考文献:Journal Of The American Chemical Society 日期:2004 卷标:126(33) 页码:10222-10223]
  
  50790-26-6 = 83-13-6
  反应条件:1.1 Reagents: Triethylaluminum Catalysts: Trichloro[2,2′-(2,6-Pyridinediyl-Kn)Bis[3,5-Dihydro-5-Methyl-5-(1-Methylethyl)-3... Solvents: Toluene; 24 H,20 °C1.2 Reagents: Water1.3 Reagents: Hydrochloric Acid Solvents: Water
  标题:Fe-Catalyzed Reactions Of 2-Chloro-1,7-Dienes And Allylmalonates
  作者:Necas,David; Et Al
  参考文献:Tetrahedron Letters 日期:2007 卷标:48(26) 页码:4539-4541]
  
  105-53-3 = 83-13-6
  反应条件:1.1 Reagents: Tripotassium Phosphate Catalysts: Di-μ-Chlorobis(η3-2-Propenyl)Dipalladium,Tri-Tert-Butylphosphine Solvents: Toluene
  标题:Palladium-Catalyzed Arylation Of Malonates And Cyano Esters Using Sterically Hindered Trialkyl- And Ferrocenyldialkylphosphine Ligands
  作者:Beare,Neil A.; Et Al
  参考文献:Journal Of Organic Chemistry 日期:2002 卷标:67(2) 页码:541-555]
  
  101-97-3 = 83-13-6
  反应条件:1.1 Reagents: Lithium Bis(Trimethylsilyl)Amide Solvents: Tetrahydrofuran; 1 H,-78 °C1.2 30 Min,-78 °C; -78 °C -> Rt; 14 H,Rt1.3 Reagents: Ammonium Chloride Solvents: Water; Rt
  标题:Synthesis Of A C2-Symmetric Chiral Borinic Acid And Its Application In Catalytic Desymmetrization Of 2,2-Disubstituted-1,3-Propanediols
  作者:Song,Jian; Et Al
  参考文献:Journal Of The American Chemical Society 日期:2023 卷标:145(15) 页码:8338-8343]
  
  105-53-3 = 83-13-6
  反应条件:1.1 Reagents: Tripotassium Phosphate Catalysts: Bis(Dibenzylideneacetone)Palladium,Bis(1,1-Dimethylethyl)Tricyclo[3.3.1.13,7]Dec-1-Ylphosphine Solvents: Toluene
  标题:Palladium-Catalyzed Arylation Of Malonates And Cyano Esters Using Sterically Hindered Trialkyl- And Ferrocenyldialkylphosphine Ligands
  作者:Beare,Neil A.; Et Al
  参考文献:Journal Of Organic Chemistry 日期:2002 卷标:67(2) 页码:541-555]
  
  16919-18-9 = 83-13-6 [标题:Reaction Conditions
  标题:Nucleophilic Aromatic Substitution Reactions In Cyclopentadienyliron Complexes Of Chloroarenes And Nitroarenes
  作者:Lee,C. C.; Et Al
  参考文献:Synthesis And Reactivity In Inorganic And Metal-Organic Chemistry 日期:1986 卷标:16(4) 页码:541-52]
  
  101-97-3 = 83-13-6
  反应条件:1.1 Reagents: Sodium Ethoxide2.1 12 H,< 1 Atm,170 - 180 °C
  标题:Total Synthesis Of Monocyclic Pyrimidinium Betaines With Fatty Alkyl Chains
  作者:Malki,Fatiha; Et Al
  参考文献:Asian Journal Of Chemistry 日期:2011 卷标:23(3) 页码:961-967]
  
  996-82-7 + 37181-39-8 = 83-13-6 [标题:Reaction Conditions
  标题:Transalkylation And Transphenylation Of Quaternary Pyridinium Salts: Conversion Of Primary Amines Into Bis-Homologous Acids
  作者:Elshafie,Sayed Mahmoud M.
  参考文献:Chimia 日期:1982 卷标:36(9) 页码:343-5]
  
  934-56-5 + 5256-74-6 = 83-13-6
  反应条件:1.1 Reagents: Potassium Fluoride Catalysts: Bis[(1,2,5,6-η)-1,5-Cyclooctadiene]Di-μ-Hydroxydirhodium,X-Phos Solvents: Tetrahydrofuran,Water; 1 H,70 °C
  标题:Rhi-Catalyzed Stille-Type Coupling Of Diazoesters With Aryl Trimethylstannanes
  作者:Liu,Zhen; Et Al
  参考文献:Australian Journal Of Chemistry 日期:2015 卷标:68(9) 页码:1379-1384]
  
  5256-74-6 + 2996-92-1 = 83-13-6
  反应条件:1.1 Reagents: Tetrabutylammonium Fluoride Catalysts: Phosphine,Tricyclohexyl-,Tetrafluoroborate(1-) (1:1),Bis[(1,2,5,6-η)-1,5-Cyclooctadiene]Di-μ-Hydroxydirhodium Solvents: 1,4-Dioxane,Water; 5 H,100 °C
  标题:Rh(I)-Catalyzed Cross-Coupling Of α-Diazoesters With Arylsiloxanes
  作者:Xia,Ying; Et Al
  参考文献:Organic Letters 日期:2015 卷标:17(4) 页码:956-959]
  
  7147-33-3 = 83-13-6
  反应条件:1.1 12 H,< 1 Atm,170 - 180 °C
  标题:Total Synthesis Of Monocyclic Pyrimidinium Betaines With Fatty Alkyl Chains
  作者:Malki,Fatiha; Et Al
  参考文献:Asian Journal Of Chemistry 日期:2011 卷标:23(3) 页码:961-967]
  
  591-50-4 + 37892-24-3 = 83-13-6
  反应条件:1.1 Reagents: Cuprous Iodide Solvents: Dmso-D6; 24 H,Rt
  标题:Copper(I) Enolate Complexes In α-Arylation Reactions: Synthesis,Reactivity,And Mechanism
  作者:Huang,Zheng; Et Al
  参考文献:Angewandte Chemie 日期:2012 卷标:51(4) 页码:1028-1032]
  
  14874-70-5 + 105-53-3 + 10182-84-0 = 83-13-6
  反应条件:1.1 Reagents: Sodium Hydride Solvents: Dimethylformamide1.2 Solvents: Dimethylformamide1.3 Reagents: Water
  标题:Highly Efficient Arylation Of Malonates With Diaryliodonium Salts
  作者:Oh,Chang Ho; Et Al
  参考文献:Journal Of Organic Chemistry 日期:1999 卷标:64(4) 页码:1338-1340]
  
  = 83-13-6
  反应条件:1.1 Reagents: Antimony Pentafluoride Solvents: Sulfur Dioxide
  标题:Doubly-Destabilized Carbocations. Detection And Trapping Of Aryl-Biscarbethoxy Carbocations
  作者:Fletcher,David; Et Al
  参考文献:Tetrahedron Letters 日期:1986 卷标:27(40) 页码:4853-6]
  
  591-50-4 + 105-53-3 = 83-13-6
  反应条件:1.1 Reagents: Barium Hydroxide Catalysts: Disodium Tetrachloropalladate Solvents: Dimethylacetamide
  标题:α-Arylation Of Diethyl Malonate Via Enolate With Bases In A Heterogeneous Phase
  作者:Aramendia,Maria A.; Et Al
  参考文献:Tetrahedron Letters 日期:2002 卷标:43(15) 页码:2847-2849]
  
  591-50-4 + 105-53-3 = 83-13-6
  反应条件:1.1 Reagents: Cesium Carbonate Catalysts: Cuprous Iodide,Rel-(1R,2R)-N1,N2-Bis(2-Pyridinylmethylene)-1,2-Cyclohexanediamine Solvents: Acetonitrile; 30 H,70 °C
  标题:Highly Efficient And Mild Copper-Catalyzed N- And C-Arylations With Aryl Bromides And Iodides
  作者:Cristau,Henri-Jean; Et Al
  参考文献:Chemistry - A European Journal 日期:2004 卷标:10(22) 页码:5607-5622]
  
  105-53-3 = 83-13-6
  反应条件:1.1 Reagents: Barium Hydroxide Catalysts: Disodium Tetrachloropalladate Solvents: Dimethylacetamide
  标题:Barium Hydroxide
  作者:Abdel-Magid,Ahmed F.
  参考文献:E-Eros Encyclopedia Of Reagents For Organic Synthesis 日期:2007 卷标:1 页码:1-6]
  
  105-53-3 = 83-13-6
  反应条件:1.1 Reagents: Sodium Hydride Catalysts: Bis(Dibenzylideneacetone)Palladium,Bis(1,1-Dimethylethyl)(2,2-Dimethylpropyl)Phosphine Solvents: Toluene; 24 H,70 °C
  标题:Arylation Of Diethyl Malonate And Ethyl Cyanoacetate Catalyzed By Palladium/di-Tert-Butylneopentylphosphine
  作者:Semmes,Jeffrey G.; Et Al
  参考文献:Tetrahedron Letters 日期:2015 卷标:56(23) 页码:3447-3450]
  
  101-97-3 = 83-13-6
  反应条件:1.1 Reagents: Sodium Hydride Solvents: Tetrahydrofuran; 0 °C; 30 Min,0 °C1.2 0 °C; 0 °C -> Rt; 24 H,Rt -> Reflux; Reflux -> Rt1.3 Reagents: Ammonium Chloride Solvents: Water; Rt
  标题:Catalytic Enantioselective Desymmetrizing Functionalization Of Alkyl Radicals Via Cu(I)/cpa Cooperative Catalysis
  作者:Cheng,Yong-Feng; Et Al
  参考文献:Nature Catalysis 日期:2020 卷标:3(4) 页码:401-410]
  
  105-53-3 = 83-13-6
  反应条件:1.1 Reagents: Barium Hydroxide Catalysts: Disodium Tetrachloropalladate Solvents: Dimethylacetamide
  标题:Barium Hydroxide
  作者:Abdel-Magid,Ahmed F.
  参考文献:E-Eros Encyclopedia Of Reagents For Organic Synthesis 日期:2007 卷标:1 页码:1-6]
  
  101-97-3 = 83-13-6
  反应条件:1.1 Reagents: Sodium Ethoxide,Sodium Solvents: Ethanol
  标题:Ethyl Phenylmalonate
  作者:Levene,P. A.; Et Al
  参考文献:Organic Syntheses 日期:1936 卷标:16 页码:33-4]
  
  154377-07-8 = 83-13-6
  反应条件:1.1 Reagents: Dabco Solvents: Toluene; 8 H,Reflux; Reflux -> Rt1.2 Reagents: Water
  标题:Selective Sulfenylative Desulfonylation Or Decarbalkoxylation Of α-Sulfonyl Malonates With Dabco Or Bu3N: Reactivity And Conformational Analysis
  作者:Donnici,Claudio L.; Et Al
  参考文献:Synthetic Communications 日期:2010 卷标:40(3) 页码:342-350]
  
  101-97-3 + 19213-72-0 = 83-13-6
  反应条件:1.1 Reagents: Lithium Bis(Trimethylsilyl)Amide Solvents: Tetrahydrofuran; -78 °C; 30 Min,-78 °C1.2 Solvents: Tetrahydrofuran; -78 °C; 3 H,Rt1.3 Reagents: Ammonium Chloride Solvents: Water; Rt
  标题:An Efficient Method For The Preparation Of Mono α-Aryl Derivatives Of Diethyl Malonate And Ethyl Cyanoacetate Using Ethyl-1-Imidazole Carbamate (Eimc)
  作者:Behera,Manoranjan; Et Al
  参考文献:Tetrahedron Letters 日期:2012 卷标:53(9) 页码:1060-1062]
  
  107365-54-8 = 83-13-6
  反应条件:1.1 Reagents: Acetic Acid,Zinc Solvents: Water
  标题:Synthesis Of Esters Of α-Halo Acids From Gem Dicyano Epoxides
  作者:Robert,A.; Et Al
  参考文献:Tetrahedron 日期:1986 卷标:42(8) 页码:2275-81]
  
  = 83-13-6
  反应条件:1.1 Reagents: Oxygen Solvents: Acetonitrile; 1 H,Rt
  标题:A Facially Coordinating Tris-Benzimidazole Ligand For Nonheme Iron Enzyme Models
  作者:Gunasekera,Parami S.; Et Al
  参考文献:European Journal Of Inorganic Chemistry 日期:2021 卷标:2021(7) 页码:654-657]
  
  12082-05-2 + 105-53-3 = 83-13-6
  反应条件:1.1 Reagents: Potassium Hydroxide Solvents: Dimethyl Sulfoxide1.2 Reagents: Iodine Solvents: Diethyl Ether
  标题:Aromatic Nucleophilic Substitution On η6-Cr(Co)3-Complexed Haloarenes. Arylation Of Secondary Carbanions
  作者:Baldoli,Clara; Et Al
  参考文献:Gazzetta Chimica Italiana 日期:1988 卷标:118(5) 页码:409-13]
  
  98-80-6 + 5256-74-6 = 83-13-6
  反应条件:1.1 Reagents: Tripotassium Phosphate Catalysts: Di-μ-Chlorobis[(1,2,5,6-η)-1,5-Cyclooctadiene]Dirhodium Solvents: Toluene; 0.5 H,80 °C; 10 H,80 °C
  标题:Rhodium Catalyzed Arylation Of Diazo Compounds With Aryl Boronic Acids
  作者:Ghorai,Jayanta; Et Al
  参考文献:Journal Of Organic Chemistry 日期:2015 卷标:80(7) 页码:3455-3461]
  
  7147-33-3 = 83-13-6
  反应条件:1.1 Solvents: Ethanol
  标题:Ethyl Phenylmalonate
  作者:Levene,P. A.; Et Al
  参考文献:Organic Syntheses 日期:1936 卷标:16 页码:33-4]
  
  14874-70-5 + 105-53-3 + 10182-84-0 = 83-13-6 [标题:Reaction Conditions
  标题:Product Subclass 1: Hypervalent Iodoarenes And Aryliodonium Salts
  作者:Zhdankin,V. V.
  参考文献:Science Of Synthesis 日期:2007 卷标:31 页码:161-233

海关参考信息

• 2902600000-乙苯
  2902700000-异丙基苯
  2905121000-正丙醇
  2905399001-1,3-丙二醇
• 💡 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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