CAS: 90-27-7; 2-Phenylbutanoic Acid

• 英文名称2-Phenylbutanoic Acid
• 中文名称2-苯基丁酸
• IUPAC名称2-phenylbutanoic acid
• 其它别名alpha-Ethylphenylacetic acid
• CAS编号90-27-7
• MFCD编号:MFCD00002667
• EINECS号:201-982-5
• FDA UNII编号:S7S079H2C2
• 分子式:C10H12O2
• 分子量:164.2
• 产品CID: 1934872
• 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: OFJWFSNDPCAWDK-UHFFFAOYNA-N
• InChI=1/C10H12O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12)…
• 计算化学: 氢键受体数1.0氢键供体数1.0可旋转键数3.0

物理性质

• 熔点39-42°C
• 沸点270-272°C at 760 mmHg
• 闪点113°C
• 密度0,62 g/cm 3
• pKa:4.34±0.10(预测)
• PSA:37.3
• LogP:2.2648
• 折射率1.5150
• 溶解性Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
• 外观形态白色粘附性结晶粉末固体
• 储存条件密封, 常温干燥保存
• 产品应用该化合物用于一种抗过膜脂性药物.
• 性质描述熔点39-42°C,沸点270-272°C,密度0,62g/cm3

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)
  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H302 |吞咽有害.
  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P264-P270-P330-P501
• UN编号NONH for all modes of transport
• 危险品标志Xn
• 安全声明22-36
• 危险类别码22-20/21/22
• 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 2-Phenylbutyric Acid 主要起始原料 β-Methylstyrene And Carbon Dioxide
• 769-68-6 = 90-27-7 + 90-26-6
  反应条件:1.1 Solvents: Water; 42 H,Ph 7.4,30 °C
  标题:Chemo- And Enantioselective Hydrolysis Of Nitriles And Acid Amides,Respectively,With Resting Cells Of Rhodococcus Sp. C3Ii And Rhodococcus Erythropolis Mp50
  作者:Effenberger,Franz; Graef,Bernd Walter
  参考文献:Journal Of Biotechnology 日期:1998 卷标:60(3) 页码:165-174]
  
  769-68-6 = 90-27-7
  反应条件:1.1 Reagents: Sulfuric Acid
  标题:Preparation Of 2-Phenylbutyric Acids
  参考文献:Japan]
  
  873-66-5 = 90-27-7
  反应条件:1.1 Reagents: 9-Borabicyclo[3.3.1]Nonane Solvents: 1,4-Dioxane; 16 H,Rt -> 65 °C1.2 Reagents: Cesium Fluoride; 20 °C; 16 H,120 °C
  标题:Mechanistic Insights Into Copper-Catalyzed Carboxylations
  作者:Obst,Marc F.; Gevorgyan,Ashot; Bayer,Annette; Hopmann,Kathrin H.
  参考文献:Organometallics 日期:2020 卷标:39(9) 页码:1545-1552]
  
  90-26-6 = 90-27-7
  反应条件:1.1 Reagents: Sulfuric Acid Solvents: Water
  标题:Proof Of The Unsymmetrical Structure Of The Azoxy Group
  作者:Chu,Tse-Tsing; Marvel,C. S.
  参考文献:Journal Of The American Chemical Society 日期:1933 卷标:55 页码:2841-50]
  
  = 90-27-7
  反应条件:1.1 Reagents: Lithium Diisopropylamide Solvents: Ethylbenzene,Toluene,Tetrahydrofuran; Rt; 1 H,Rt1.2 Rt; Overnight,Rt
  标题:Synthesis Of 3,3- And 4,4-Alkyl-Phenyl-Substituted Pyrrolidin-2-One Derivatives
  作者:Kulig,K.; Ignasik,M.; Malawska,B.
  参考文献:Polish Journal Of Chemistry 日期:2009 卷标:83(9) 页码:1629-1636]
  
  769-68-6 = 90-27-7
  反应条件:1.1 Reagents: Sulfuric Acid Solvents: Water; 24 H,Reflux
  标题:Synthesis Of 2-Phenyl-1-Butanol And 2-Dimethylamino-2-Phenylbutyronitrile
  作者:Wang,Shao-Jie; Zhu,Jun; Chen,Jia-Run
  参考文献:Shenyang Yaoke Daxue Xuebao 日期:2009 卷标:26(9) 页码:709-711]
  
  50-06-6 = 90-27-7
  反应条件:1.1 Reagents: Ammonium Hydroxide Solvents: Water
  标题:Racemic,D-,And L-N-(Phenylethylacetyl)Sulfanilamide
  作者:Samdahl,B.; Berg,B.
  参考文献:Bulletin De La Societe Chimique De France 日期:1949 卷标:461 页码:461-3]
  
  139225-86-8 = 90-27-7
  反应条件:1.1 Reagents: Butyllithium Solvents: Tetrahydrofuran,Cyclohexane1.2 Solvents: Tetrahydrofuran1.3 Reagents: Ammonium Chloride Solvents: Water1.4 Reagents: Zinc Bromide Solvents: 1,4-Dioxane1.5 Reagents: Hydrochloric Acid Solvents: Water
  标题:Efficient Transformation Of Aldehydes And Ketones Into One-Carbon Homologated Carboxylic Acids
  作者:Katritzky,Alan R.; Toader,Dorin; Xie,Linghong
  参考文献:Synthesis 日期:1996 卷标:(12) 页码:1425-1427]
  
  32770-66-4 = 90-27-7
  反应条件:1.1 Reagents: Cesium Carbonate,Cesium Fluoride Catalysts: 1,1-Bis(Diphenylphosphino)Ferrocene,Bis(Dichloro(η6-P-Cymene)Ruthenium) Solvents: Dimethylformamide; 24 H,1 Atm,80 °C; 80 °C -> 25 °C1.2 Reagents: Hydrochloric Acid Solvents: Ethyl Acetate,Water; 25 °C
  标题:Ruthenium-Catalyzed Umpolung Carboxylation Of Hydrazones With Co2
  作者:Yan,Si-Shun; Zhu,Lei; Ye,Jian-Heng; Zhang,Zhen; Huang,He; Et Al
  参考文献:Chemical Science 日期:2018 卷标:9(21) 页码:4873-4878]
  
  = 90-27-7
  反应条件:1.1 Reagents: Naphthalene,Radical Ion(1-),Sodium (1:1) Solvents: Tetrahydrofuran; 4 H,Rt1.2 1.25 H,Rt; Overnight,Rt
  标题:Synthesis Of Chiral Disulfides: Potential Reagents For Enantioselective Sulfurization
  作者:Mukhlall,Joshua A.; Noll,Bruce C.; Hersh,William H.
  参考文献:Journal Of Sulfur Chemistry 日期:2011 卷标:32(3) 页码:199-212]
  
  873-66-5 = 90-27-7
  反应条件:1.1 Reagents: 9-Borabicyclo[3.3.1]Nonane Solvents: 1,2-Dimethoxyethane; 24 H,Rt -> 70 °C1.2 Reagents: Cesium Fluoride; 20 °C; 24 H,120 °C
  标题:Caesium Fluoride-Mediated Hydrocarboxylation Of Alkenes And Allenes: Scope And Mechanistic Insights
  作者:Gevorgyan,Ashot; Obst,Marc F.; Guttormsen,Yngve; Maseras,Feliu; Hopmann,Kathrin H.; Et Al
  参考文献:Chemical Science 日期:2019 卷标:10(43) 页码:10072-10078]
  
  873-66-5 = 90-27-7
  反应条件:1.1 Reagents: P-Toluenesulfonic Acid,Lithium Chloride,Water Catalysts: Dichlorobis(Triphenylphosphine)Palladium Solvents: Methyl Ethyl Ketone1.2 -
  标题:Carbonylation Of Vinyl Aromatics: Convenient Regioselective Synthesis Of 2-Arylpropanoic Acids
  作者:Seayad,A.; Jayasree,S.; Chaudhari,R. V.
  参考文献:Organic Letters 日期:1999 卷标:1(3) 页码:459-461]
  
  769-68-6 = 90-27-7
  反应条件:1.1 Solvents: Ethanol
  标题:New Method For Alkylating Benzyl Cyanide
  作者:Bodroux,F.; Taboury,F.
  参考文献:Bulletin De La Societe Chimique De France 日期:1910 卷标:7 页码:666-70]
  
  637-50-3 = 90-27-7
  反应条件:1.1 Reagents: 9-Bbn Dimer Solvents: 2-Methyltetrahydrofuran; 24 H,Rt -> 70 °C1.2 Catalysts: Sodium Tert-Butoxide,Cuprous Iodide,1H-Imidazolium,1,3-Bis[2,6-Bis(1-Methylethyl)Phenyl]-,Chloride (1:1) Solvents: 2-Methyltetrahydrofuran; 30 Min,20 °C1.3 Reagents: Cesium Fluoride; 24 H,120 °C1.4 Reagents: Sodium Bicarbonate Solvents: Water; Basified1.5 Reagents: Hydrochloric Acid Solvents: Water; Acidified
  标题:Exploration Of New Biomass-Derived Solvents: Application To Carboxylation Reactions
  作者:Gevorgyan,Ashot; Hopmann,Kathrin H.; Bayer,Annette
  参考文献:Chemsuschem 日期:2020 卷标:13(8) 页码:2080-2088]
  
  = 90-27-7
  反应条件:1.1 Reagents: Sodium Hydroxide Solvents: Dimethylformamide; 30 Min,10 - 20 °C; 2 - 3 H,20 °C1.2 Solvents: Dimethylformamide; 30 Min,< 15 °C; 5 - 8 H,< 5 °C1.3 Reagents: Tert-Butyl Methyl Ether,Water1.4 Reagents: Potassium Hydroxide Solvents: (+/-)-Propylene Glycol; 1 H,< 10 °C; 10 °C -> 140 °C; 9 H,130 - 140 °C1.5 Reagents: Tert-Butyl Methyl Ether,Water
  标题:Synthesis,In Silico Docking And Admet Studies Of Arylacetic Acid Derivatives As Prostaglandin Endoperoxide H Synthase-2 Inhibitors
  作者:Kandhaswamy,Abirami; Rangan,Saravanan; Ahmed,Irshad; Meena,K. S.
  参考文献:Asian Journal Of Pharmaceutical And Clinical Research 日期:2017 卷标:10(4) 页码:68-72]
  
  2114-36-5 = 90-27-7
  反应条件:1.1 Reagents: Tetrabutylammonium Bromide,Magnesium Bromide Solvents: Dimethylformamide; 3.5 H
  标题:Suppressing Carboxylate Nucleophilicity With Inorganic Salts Enables Selective Electrocarboxylation Without Sacrificial Anodes
  作者:Corbin,Nathan; Yang,Deng-Tao; Lazouski,Nikifar; Steinberg,Katherine; Manthiram,Karthish
  参考文献:Chemical Science 日期:2021 卷标:12(37) 页码:12365-12376]
  
  109839-21-6 = 90-27-7
  反应条件:1.1 Reagents: Hydrogen Peroxide Solvents: Tert-Butanol
  标题:Preparation Of 2-Arylpropanoic Acids From Aryl-β-Diketones
  作者:Yamauchi,Takayoshi; Mizutaki,Shoichi; Hattori,Kaneaki; Tamaki,Kentaro
  参考文献:Chemistry Express 日期:1992 卷标:7(1) 页码:37-9]
  
  = 90-27-7
  反应条件:1.1 Catalysts: 2,4,5,6-Tetra(9H-Carbazol-9-Yl)Isophthalonitrile Solvents: Dimethylformamide; 5 Min,Rt1.2 Catalysts: Triisopropylsilanethiol; Rt -> 0 °C; 24 H,0 °C
  标题:Photocarboxylation Of Benzylic C-H Bonds
  作者:Meng,Qing-Yuan; Schirmer,Tobias E.; Berger,Anna Lucia; Donabauer,Karsten; Koenig,Burkhard
  参考文献:Journal Of The American Chemical Society 日期:2019 卷标:141(29) 页码:11393-11397

海关参考信息

• 2902600000-乙苯
  2902700000-异丙基苯
  2905121000-正丙醇
  2905130000-正丁醇
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