CAS: 938-94-3; 2-(P-Tolyl)Propanoic Acid

• 英文名称2-(P-Tolyl)Propanoic Acid
• 中文名称2-(4-甲基苯基)丙酸
• IUPAC名称2-(p-tolyl)propanoic acid
• 其它别名2-(4-Tolyl)propionic acid
• CAS编号938-94-3
• MFCD编号:MFCD01111378
• EINECS号:627-324-0
• FDA UNII编号:1635C8OCXW
• 分子式:C10H12O2
• 分子量:164.2
• 产品CID: 1981998
• 产品分类分析化学 → 标准品

• 相似结构搜索
• InChIKey: KDYOFXPLHVSIHS-UHFFFAOYNA-N
• InChI=1/C10H12O2/c1-7-3-5-9(6-4-7)8(2)10(11)12/h3-6,8H,1-2H3,(H,11,12)…
• 计算化学: 氢键受体数2.0氢键供体数1.0可旋转键数2.0

物理性质

• 熔点37-42  °C(文献)
• 沸点278.0±9.0 °C at 760 mmHg
• 闪点175.2±13.9 °C
• 密度1.1±0.1 g/cm3
• pKa:4.44±0.10(预测)
• PSA:37.3
• LogP:2.31
• 折射率1.535
• 蒸汽压0.0±0.6 mmHg at 25°C
• 溶解性Chloroform (Slightly), Methanol (Slightly)
• 敏感性常温常压下稳定，避免与不相容材料接触。 与强氧化剂反应。
• 外观形态白色至类白色固体
• 储存条件密封, 常温干燥保存
• 产品应用该化合物用作医药中间体,例如,作为溶氧素钠合成中的关键中间体.
• 性质描述熔点37-42°C,折射率1.518-1.52

MSDS等安全信息

• GHS象形图
• GHS符号GHS07;
  注释: Exclamation mark
• 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2
  严重眼刺激 类别2A
• 警示词Warning(警告)
• 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-P271-P280-P302+P352-P305+P351+P338
• UN编号NONH for all modes of transport
• 危险品标志Xi
• 安全声明26-36
• 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 2-(4-Methylphenyl)Propanoic Acid 主要起始原料 2-(4-Methylphenyl)Propanenitrile
• 79443-97-3 = 938-94-3
  反应条件:1.1 Reagents: Sodium Hydroxide Solvents: Ethanol,Water; 3 H,Rt -> Reflux1.2 Reagents: Sulfuric Acid Solvents: Water; Ph 4,Cooled
  标题:Synthesis Of 2-(4-Methylphenyl)-Propionate By Coupling Of Methyl Phenyl Grignard Reagent And 2-Substituted Propionate
  参考文献:China]
  
  = 938-94-3
  反应条件:1.1 Reagents: Acetic Anhydride,Lithium Chloride Catalysts: Palladium Chloride,Diphenyl(2′,4′,6′-Trimethoxy[1,1′-Biphenyl]-2-Yl)Phosphine Solvents: 1,4-Dioxane; 24 H,70 °C
  标题:Method For Preparing Branched Carboxylic Acid Compound With Palladium Chloride As Catalyst
  参考文献:China]
  
  78926-01-9 = 938-94-3
  反应条件:1.1 Reagents: Potassium Hydroxide Solvents: Acetone,Water; Overnight,Rt
  标题:Concise Synthesis Of 2-Arylpropanoic Acids And Study Of Unprecedented Reduction Of 3-Hydroxy-2-Arylpropenoic Acid Ethyl Ester To 2-Arylpropenoic Acid Ethyl Ester By Bh3-Thf
  作者:Shahid Islam,M.; Ahmad,Syarhabil; Attu,Mary Rose; Foerstering,F. Holger; Mahmun Hossain,M.
  参考文献:Helvetica Chimica Acta 日期:2015 卷标:98(9) 页码:1273-1286]
  
  75920-45-5 = 938-94-3
  反应条件:1.1 Reagents: Sodium Hydroxide Solvents: Water; 8 - 10 H,100 - 105 °C; 105 °C -> Rt1.2 Reagents: Hydrochloric Acid Solvents: Water; Ph 2 - 3,Rt
  标题:Method For Synthesizing 2-(4-Bromomethylphenyl)Propionic Acid
  参考文献:China]
  
  75920-45-5 = 938-94-3
  反应条件:1.1 Reagents: Sodium Hydroxide Solvents: Water; 8 - 10 H,100 - 105 °C; 105 °C -> Rt1.2 Reagents: Hydrochloric Acid Solvents: Water; Ph 2 - 3,Rt
  标题:New Synthetic Method Of Loxoprofen Sodium
  作者:Zhang,Xingxian; Hu,Kebin; Zhou,Dunfeng; Lu,Xin
  参考文献:Zhongguo Yaowu Huaxue Zazhi 日期:2010 卷标:20(1) 页码:25-28]
  
  69813-74-7 = 938-94-3
  反应条件:1.1 Reagents: Hydrogen Iodide Solvents: Water; 20 H,90 °C; 90 °C -> Rt1.2 Reagents: Sodium Thiosulfate Solvents: Water; Rt1.3 Reagents: Hydrogen Ion Solvents: Water; Ph 2,Rt
  标题:Facile One-Pot Preparation Of 2-Arylpropionic And Arylacetic Acids From Cyanohydrins By Treatment With Aqueous Hi
  作者:Aramini,Andrea; Sablone,Manolo R.; Bianchini,Gianluca; Amore,Alessia; Fani,Michela; Et Al
  参考文献:Tetrahedron 日期:2009 卷标:65(10) 页码:2015-2021]
  
  79443-97-3 = 938-94-3
  反应条件:1.1 Reagents: Sodium Hydroxide Solvents: Methanol,Water; 5 H,Reflux1.2 Reagents: Hydrochloric Acid Solvents: Water; Ph 7.5 - 8.5; Ph 1 - 2
  标题:Application Of Propiophenone Rearrangement By 1,2-Aryl Shift In Poly[styrene(Iodosodiacetate)]
  作者:Chen,Wen-Hua
  参考文献:Huaxue Shiji 日期:2006 卷标:28(7) 页码:426-428]
  
  66616-85-1 = 938-94-3
  反应条件:1.1 Reagents: Phenylsilane Catalysts: 2455409-80-8 Solvents: Tetrahydrofuran; 2 H,23 °C1.2 Reagents: Hydrochloric Acid Solvents: Water; 23 °C
  标题:1,3,2-Diazaphospholenes Catalyze The Conjugate Reduction Of Substituted Acrylic Acids
  作者:Reed,John H.; Cramer,Nicolai
  参考文献:Chemcatchem 日期:2020 卷标:12(17) 页码:4262-4266]
  
  2362-36-9 = 938-94-3
  反应条件:1.1 Reagents: Magnesium Catalysts: 1,2-Dibromoethane Solvents: Tetrahydrofuran; 60 - 65 °C1.2 Solvents: Tetrahydrofuran; 60 - 65 °C; 1 H,60 - 65 °C; 12 H,60 - 65 °C; 65 °C -> 25 °C1.3 20 - 25 °C; 6 - 8 H,20 - 25 °C
  标题:Process For Preparing 2-(4-Bromomethyl) Phenylpropionic Acid
  参考文献:China]
  
  127462-35-5 = 938-94-3
  反应条件:1.1 Solvents: Water; 16 H,Ph 8,30 °C
  标题:Enantioselective Hydrolysis Of Racemic Ibuprofen Amide To S-(+)-Ibuprofen By Rhodococcus Aj270
  作者:Snell,David; Colby,John
  参考文献:Enzyme And Microbial Technology 日期:1999 卷标:24 页码:160-163]
  
  = 938-94-3
  反应条件:1.1 Reagents: Acetic Anhydride,Lithium Chloride Catalysts: Palladium Chloride,Diphenyl(2′,4′,6′-Trimethoxy[1,1′-Biphenyl]-2-Yl)Phosphine Solvents: 1,4-Dioxane; 24 H,70 °C
  标题:Pd-Catalyzed Regioselective Branched Hydrocarboxylation Of Terminal Olefins With Formic Acid
  作者:Ren,Wenlong; Wang,Mingzhou; Guo,Jianqiong; Zhou,Jintao; Chu,Jianxiao; Et Al
  参考文献:Organic Letters 日期:2022 卷标:24(3) 页码:886-891]
  
  75920-45-5 = 938-94-3
  反应条件:1.1 Reagents: Acetic Acid,Sulfuric Acid Solvents: Water; 5 H,125 - 130 °C; 130 °C -> 40 °C1.2 Reagents: Water1.3 Reagents: Potassium Hydroxide Solvents: Water; Ph 10
  标题:Synthesis Of 2-(4-Bromomethylphenyl)Propionic Acid And Ester
  作者:Liu,Zhi-Xiong; Cheng,Qing-Rong
  参考文献:Huaxue Shiji 日期:2011 卷标:33(4) 页码:356-358]
  
  75920-45-5 = 938-94-3
  反应条件:1.1 Reagents: Potassium Hydroxide Solvents: Water; 8 H,Reflux; Reflux -> Rt1.2 Reagents: Sulfuric Acid; Ph 2 - 3
  标题:Process For Preparation Of Loxoprofen Sodium
  参考文献:China]
  
  78926-01-9 = 938-94-3
  反应条件:1.1 Reagents: Potassium Hydroxide Solvents: Methanol,Water; 6 H,Reflux
  标题:Synthesis Of 2-[4-(Bromomethyl)Phenyl]Propionic Acid Via Iodine-Catalyzed Aryl Rearrangement
  作者:Li,Aijun; Zhou,Xueqin; Liu,Dongzhi
  参考文献:Jingxi Huagong 日期:2006 卷标:23(6) 页码:613-614]
  
  91306-47-7 = 938-94-3
  反应条件:1.1 Reagents: Sodium Hydroxide Solvents: Water
  标题:Application Of Oxidative Aryl Migration In Organoselenium And -Tellurium Compounds To The Synthesis Of 2-Arylpropanoic Acids
  作者:Uemura,Sakae; Fukuzawa,Shinichi; Yamauchi,Takayoshi; Hattori,Kaneaki; Mizutaki,Shoichi; Et Al
  参考文献:Journal Of The Chemical Society 日期:1986 卷标:(11) 页码:1983-7]
  
  = 938-94-3
  反应条件:1.1 Reagents: Water Catalysts: Triphenylphosphine,Palladium Diacetate,Iron Chloride (Fecl3) Solvents: 1,4-Dioxane; 10 - 15 H,50 Bar,80 °C
  标题:Regioselectivity Inversion Tuned By Iron(Iii) Salts In Palladium-Catalyzed Carbonylations
  作者:Huang,Zijun; Cheng,Yazhe; Chen,Xipeng; Wang,Hui-Fang; Du,Chen-Xia; Et Al
  参考文献:Chemical Communications (Cambridge 日期:2018 卷标:54(32) 页码:3967-3970]
  
  = 938-94-3
  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]
  
  = 938-94-3
  反应条件:1.1 Reagents: Hydrochloric Acid Catalysts: Molybdovanadophosphoric Acid (H5Pmo10V2O40),Dichlorobis(Triphenylphosphine)Palladium Solvents: Tetrahydrofuran,Water1.2 16 H,600 Psi,80 °C
  标题:Effect Of Heteropoly Acids On The Hydrocarboxylation Of Styrene: Comparative Study On Hydrocarboxylation And Hydroesterification Reactions
  作者:El Ali,Bassam
  参考文献:Reaction Kinetics And Catalysis Letters 日期:2002 卷标:77(2) 页码:227-236]
  
  2362-36-9 = 938-94-3
  反应条件:1.1 Reagents: Magnesium Solvents: Tetrahydrofuran; 20 - 25 °C; 25 °C -> 30 °C; 30 °C -> 0 °C; -5 - 5 °C; 1.5 H,-5 - 5 °C1.2 0 - 5 °C1.3 Solvents: Water; 0 - 5 °C1.4 Reagents: Hydrochloric Acid Solvents: Water; Ph 6,0 - 5 °C1.5 Reagents: Sodium Hydroxide Solvents: Water; 10 Min,20 - 25 °C
  标题:Process For Preparation Of Loxoprofen Sodium
  参考文献:China]
  
  = 938-94-3
  反应条件:1.1 Catalysts: Acetic Anhydride,Palladium Diacetate,Tris[4-(Trifluoromethyl)Phenyl]Phosphine Solvents: Toluene; 48 H,65 °C
  标题:A Ligand-Directed Catalytic Regioselective Hydrocarboxylation Of Aryl Olefins With Pd And Formic Acid
  作者:Liu,Wei; Ren,Wenlong; Li,Jingfu; Shi,Yuan; Chang,Wenju; Et Al
  参考文献:Organic Letters 日期:2017 卷标:19(7) 页码:1748-1751

海关参考信息

• 2902600000-乙苯
  2902700000-异丙基苯
  2905121000-正丙醇
  2912110000-甲醛
• 💡 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

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