CAS: 940-31-8; 2-Phenoxypropanoic Acid

• 英文名称2-Phenoxypropanoic Acid
• 中文名称苯氧丙酸
• IUPAC名称2-phenoxypropanoic acid
• 其它别名2-苯氧基丙酸; α-Methylphenoxyacetic Acid
• CAS编号940-31-8
• MFCD编号:MFCD00002643
• EINECS号:213-370-5
• 分子式:C9H10O3
• 分子量:166.17
• 产品CID: 1985972
• 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: SXERGJJQSKIUIC-UHFFFAOYNA-N
• InChI=1/C9H10O3/c1-7(9(10)11)12-8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)…
• 计算化学: 氢键受体数2.0氢键供体数1.0可旋转键数3.0

物理性质

• 熔点112-115°C
• 沸点265°C at 760 mmHg
• 闪点265°C
• 密度1.1708 (粗估)
• pKa:3.22±0.10(预测)
• PSA:46.53
• LogP:1.5385
• 折射率1.5500 (估算)
• 蒸汽压0.00471 mmHg at 25 °C
• 外观形态白色至几乎白色粉末至晶体
• 储存条件储存在 室温
• 产品应用该化合物用于合成PPAR(过氧化物扩散剂活化受体(PPAR)皮层).

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-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
• 危险等级IRRITANT
• 危险品标志Xi,C
• 安全声明24/25-45-36/37/39-27-26
• 危险类别码36/37/38-34
• WGK Germany1

欧盟法规

上下游产品

合成工艺路线路线简述

• 42412-84-0 = 940-31-8
  反应条件:1.1 Reagents: Sodium Hydroxide Solvents: Water; 5 H,Rt
  标题:Preparation Of Substituted Pyrimidinamines As Inhibitors To Target Hiv-1 Nef-Cd80/cd86 Interactions For Therapeutic Intervention
  参考文献:World Intellectual Property Organization]
  
  16929-35-4 = 940-31-8
  反应条件:1.1 Reagents: Cesium Carbonate,Hydrogen Catalysts: Iridium(1+),[2-[(1S)-7′-[bis[3,5-Bis(1,1-Dimethylethyl)Phenyl]Phosphino-Kp]-2,2... Solvents: Methanol; 24 H,0.6 Mpa,30 °C1.2 Reagents: Hydrochloric Acid Solvents: Water; < Ph 3
  标题:Preparation Of Spiro Phosphine-Oxazoline Iridium(I) Complexes As Catalyst For Asymmetric Hydrogenation Of Unsaturated Carboxylic Acids
  参考文献:World Intellectual Property Organization]
  
  = 940-31-8
  反应条件:1.1 Reagents: Sodium Hydroxide Solvents: Water; 6 H,65 °C1.2 Ph 4
  标题:Process For Preparation Of 2-Phenoxypropionyl Chloride As Key Intermediate Of Fenoxanil From Phenol And 2-Chloropropionic Acid
  参考文献:China]
  
  2065-24-9 = 940-31-8
  反应条件:1.1 Reagents: Sodium Hydroxide Solvents: Ethanol; 4 °C; 24 H,4 °C1.2 Reagents: Hydrochloric Acid Solvents: Water; Ph 1 - 2
  标题:Diastereoselective Acylation Of 3,4-Dihydro-3-Methyl-2H-[1,4]Benzoxazines With 2-Phenoxy Carbonyl Chlorides
  作者:Vakarov,Sergey A.; Gruzdev,Dmitry A.; Sadretdinova,Liliya Sh.; Chulakov,Evgeny N.; Pervova,Marina G.; Et Al
  参考文献:Tetrahedron: Asymmetry 日期:2015 卷标:26(5-6) 页码:312-319]
  
  = 940-31-8
  反应条件:1.1 Reagents: Benzene,Sodium Hydroxide Catalysts: Tetrabutylammonium Bromide Solvents: Water; 3.5 H,50 °C1.2 Reagents: Hydrochloric Acid; Ph 1 - 2
  标题:Influence Of Alkylation And Esterification Of 2-(4-Methoxyphenoxy) Propionic Acid On Sweet Inhibition Property And Its Manipulating Mechanism
  作者:Zhou,Dan; Deng,Wenting; Zhou,Junhan; Deng,Hongying; Zheng,Jianxian; Et Al
  参考文献:International Journal Of Food Properties 日期:2023 卷标:26(1) 页码:108-121]
  
  5445-17-0 = 940-31-8
  反应条件:1.1 Reagents: Potassium Carbonate Solvents: Acetone; 2 - 4 H,Reflux1.2 Reagents: Sodium Hydroxide Solvents: Methanol,Water; Overnight,Rt
  标题:Chemoenzymatic Synthesis Of Enantioenriched (R)- And (S)-Aryloxyalkanoic Herbicides
  作者:Colombo,Danilo; Albergati,Alessia; Ferrandi,Erica E.; Tessaro,Davide; Gatti,Francesco G.; Et Al
  参考文献:European Journal Of Organic Chemistry 日期:2022 卷标:2022(25)]
  
  = 940-31-8
  反应条件:1.1 Reagents: Pyridine,Trifluoromethanesulfonic Anhydride Solvents: Dichloromethane; 5 - 60 Min,< 0 °C1.2 1 - 10 H,Rt1.3 Reagents: Triethylamine Solvents: Dichloromethane; 0 - 5 °C; 4 H,35 °C1.4 Reagents: Potassium Hydroxide Solvents: Ethanol,Water; 1 - 12 H,Reflux
  标题:Compounds For Use In Treating Neuromuscular Disorders
  参考文献:World Intellectual Property Organization]
  
  = 940-31-8
  反应条件:1.1 Reagents: Sodium Hydroxide Solvents: Water; Neutralized,Rt1.2 Reagents: Sodium Hydroxide Solvents: Water; Rt; Rt -> 80 °C; 3 H,75 - 80 °C
  标题:Novel Shikonin Derivatives Targeting Tubulin As Anticancer Agents
  作者:Guo,Jing; Chen,Xiao-Feng; Liu,Jing; Lin,Hong-Yan; Han,Hong-Wei; Et Al
  参考文献:Chemical Biology & Drug Design 日期:2014 卷标:84(5) 页码:603-615]
  
  = 940-31-8 [标题:Reaction Conditions
  标题:Synthesis And Herbicidal Activity Of 12-(Aryloxyacyloxyimino)-1,15-Pentadecanelactone Derivatives
  作者:Meng,Xiang-Qing; Zhang,Jian-Jun; Liang,Xiao-Mei; Zhu,Wei-Juan; Dong,Yan-Hong; Et Al
  参考文献:Journal Of Agricultural And Food Chemistry 日期:2009 卷标:57(2) 页码:610-617]
  
  2065-24-9 = 940-31-8 [标题:Reaction Conditions
  标题:A 2-Propanol Treatment Increases The Enantioselectivity Of Candida Rugosa Lipase Toward Esters Of Chiral Carboxylic Acids
  作者:Colton,Ian J.; Ahmed,Sharmin N.; Kazlauskas,Romas J.
  参考文献:Journal Of Organic Chemistry 日期:1995 卷标:60(1) 页码:212-17]
  
  42412-84-0 = 940-31-8 [标题:Reaction Conditions
  标题:Enantioselective Hydrolysis Of (Aryloxy)Propionic Esters By Bovine Serum Albumin: Enhancement In Selectivity By β-Cyclodextrin
  作者:Kamal,Ahmed; Ramalingam,T.; Venugopal,N.
  参考文献:Tetrahedron: Asymmetry 日期:1991 卷标:2(1) 页码:39-42]
  
  3307-39-9 = 940-31-8
  反应条件:1.1 Reagents: [μ-(1,2-Diphenyl-1,2-Ethanediyl)]Disodium Solvents: Tetrahydrofuran; 0 °C; 12 H,Rt1.2 Solvents: Water; Rt
  标题:Electron-Transfer-Induced Reductive Cleavage Of Chlorinated Aryloxyalkanoic Acids
  作者:Azzena,Ugo; Pittalis,Mario
  参考文献:Tetrahedron 日期:2011 卷标:67(19) 页码:3360-3362]
  
  42412-84-0 = 940-31-8
  反应条件:1.1 Reagents: Sodium Hydroxide Solvents: Ethanol,Water; 30 Min,25 °C
  标题:Preparation Of N-[3-(3,4-Dihydroisoquinolin-2(1H)-Yl)-2-Hydroxypropyl]-2-(Aryloxy)Acetamide As Prmt5 Inhibitors
  参考文献:World Intellectual Property Organization]
  
  67774-23-6 = 940-31-8 [标题:Reaction Conditions
  标题:Direct α-Lithiation Of Phenoxyacetic Acid And Electrophilic Substitution
  作者:Adam,Waldemar; Fick,Hans Heinrich
  参考文献:Journal Of Organic Chemistry 日期:1978 卷标:43(4) 页码:772-3]
  
  2065-24-9 = 940-31-8
  反应条件:1.1 Reagents: Lithium Hydroxide Solvents: Tetrahydrofuran; 15 H,30 °C1.2 Reagents: Hydrochloric Acid Solvents: Water; Acidified
  标题:Preparation Of Pyrazolopyridine Derivatives And Methods Of Treating Hepatitis B Infections
  参考文献:United States]
  
  = 940-31-8
  反应条件:1.1 Reagents: Sodium Hydroxide Solvents: Ethanol; 24 H,Reflux; Reflux -> Rt1.2 Reagents: Hydrochloric Acid Solvents: Water; Acidified,Rt
  标题:Access To Optically Enriched α-Aryloxycarboxylic Esters Via Carbene-Catalyzed Dynamic Kinetic Resolution And Transesterification
  作者:Liu,Bin; Song,Runjiang; Xu,Jun; Majhi,Pankaj Kumar; Yang,Xing; Et Al
  参考文献:Organic Letters 日期:2020 卷标:22(9) 页码:3335-3338]
  
  42412-84-0 = 940-31-8
  反应条件:1.1 Reagents: Sodium Hydroxide Solvents: Tetrahydrofuran,Water; 3 H,80 °C; 80 °C -> Rt1.2 Reagents: Hydrochloric Acid Solvents: Water; Ph 7,Rt
  标题:Optimization Of Benzoxazole-Based Inhibitors Of Cryptosporidium Parvum Inosine 5'-Monophosphate Dehydrogenase
  作者:Gorla,Suresh Kumar; Kavitha,Mandapati; Zhang,Minjia; Chin,James En Wai; Liu,Xiaoping; Et Al
  参考文献:Journal Of Medicinal Chemistry 日期:2013 卷标:56(10) 页码:4028-4043]
  
  535-11-5 = 940-31-8 [标题:Reaction Conditions
  标题:A Great Improvement Of The Enantioselectivity Of Lipase-Catalyzed Hydrolysis And Esterification Using Co-Solvents As An Additive
  作者:Nishigaki,Tomohiro; Yasufuku,Yoshitaka; Murakami,Sayuri; Ebara,Yasuhito; Ueji,Shin-Ichi
  参考文献:Bulletin Of The Chemical Society Of Japan 日期:2008 卷标:81(5) 页码:617-622]
  
  56985-74-1 = 940-31-8
  反应条件:1.1 Solvents: Tetrahydrofuran
  标题:Acyclic Stereoselection. 23. Lactaldehyde Enolate Equivalents
  作者:Heathcock,Clayton H.; Pirrung,Michael C.; Young,Steven D.; Hagen,James P.; Jarvi,Esa T.; Et Al
  参考文献:Journal Of The American Chemical Society 日期:1984 卷标:106(26) 页码:8161-74]
  
  = 940-31-8 [标题:Reaction Conditions
  标题:Compounds And Methods For Treating Mammalian Gastrointestinal Microbial Infections
  参考文献:World Intellectual Property Organization

海关参考信息

• 2905122000-异丙醇
  2905310000-1,2-乙二醇
  2905320000-1,2-丙二醇
  2912110000-甲醛
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