CAS: 94022-99-8; 3-[2-(Trifluoromethyl)Phenyl]Propanoic Acid

• 英文名称3-[2-(Trifluoromethyl)Phenyl]Propanoic Acid
• 中文名称3-[2-(三氟甲基)苯基]丙酸
• IUPAC名称3-(2-(trifluoromethyl)phenyl)propanoic acid
• 其它别名3-{2-(三氟甲基)苯基}丙酸; 3-[o-(α,α,α-Trifluorotolyl)]Propionic Acid
• CAS编号94022-99-8
• MFCD编号:MFCD06823965
• EINECS号:301-594-7
• 分子式:C10H9F3O2
• 分子量:218.17
• 产品CID: 1985714
• 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: YTDVNFDGHHHPEE-UHFFFAOYSA-N
• InChI=1S/C10H9F3O2/c11-10(12,13)8-4-2-1-3-7(8)5-6-9(14)15/h1-4H,5-6H2,(H,14,15)…
• 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84-88°C
• 沸点266.9°C at 760 mmHg
• 闪点115.2°C
• 密度1.3±0.1 g/cm3
• pKa:4.53±0.10(预测)
• PSA:37.3
• LogP:2.7226
• 折射率1.475
• 蒸汽压0.0±0.6 mmHg at 25°C
• 溶解性DMSO (Slightly), Methanol (Slightly)
• 外观形态白色固体
• 储存条件密封, 常温干燥保存
• 产品应用该化合物用于合成炭疽毒素的小分子抑制剂.

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)
  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
  急性毒性 类别4(吸入)
  急性毒性 类别4(经皮)
  严重眼刺激 类别2A
• 警示词Warning(警告)
• 危险描述H302 |吞咽有害.
  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.
  H332 |吸入有害.
  H312 |皮肤接触有害.
• 防范说明P261-P264-P270-P302+P352
• UN编号NONH for all modes of transport
• 危险品标志Xn
• 风险等级Harmful
• 安全声明26-36/37
• 危险类别码22-36/37/38
• 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 3-[o-(Alpha,Alpha,Alpha-Trifluorotolyl)]Propionic Acid 主要起始原料 Formic Acid And 2-(Trifluoromethyl)Benzaldehyde
• 395-45-9 = 94022-99-8
  反应条件:1.1 Reagents: Acetic Anhydride Catalysts: Palladium Diacetate,Tris(2-Methoxyphenyl)Phosphine Solvents: Toluene; 36 H,80 °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]
  
  2062-25-1 = 94022-99-8
  反应条件:1.1 Reagents: Hydrogen Catalysts: Palladium Solvents: Methanol; 4 H,50 °C
  标题:Native Carboxyl Group-Assisted C-H Acetoxylation Of Hydrocinnamic And Phenylacetic Acids
  作者:Wang,Xinchao; Wang,Hang; Zhou,Chunlin; Yang,Lei; Fu,Lei; Et Al
  参考文献:Chemical Communications (Cambridge 日期:2022 卷标:58(32) 页码:4993-4996]
  
  98386-81-3 = 94022-99-8 [标题:Reaction Conditions
  标题:Preparation Of (Phenylalkanoyl)Guanidines With Perfluoroalkyl Groups As Sodium-Hydrogen Antiporter Inhibitors
  参考文献:European Patent Organization]
  
  = 94022-99-8 [标题:Reaction Conditions
  标题:Preparation Of 6-Oxotetrahydropyridazines And Related Compounds As Selective Ep4 Agonists
  参考文献:World Intellectual Property Organization]
  
  2062-25-1 = 94022-99-8
  反应条件:1.1 Reagents: Hydrogen Catalysts: Palladium Solvents: Ethyl Acetate
  标题:Perfluoroalkyl Group-Bearing Phenyl-Substituted Alkylcarboxylic Acid Guanidides,Process For Their Preparation,Their Use As Medicaments Or Diagnostics,And Medicaments Containing Them.
  参考文献:Germany]
  
  392-83-6 + 3984-22-3 = 94022-99-8
  反应条件:1.1 Catalysts: Di-μ-Chlorobis(η3-2-Propenyl)Dipalladium,Rel-1,1′,1′′,1′′′-[(1R,2R,3S,4S)-1,2,3,4-Cyclopentanetetrayltetrakis(Methylene)]... Solvents: Dimethylformamide; 10 Min,Rt1.2 Reagents: Potassium Carbonate Solvents: Dimethylformamide; 20 H,110 °C1.3 Reagents: Sodium Hydroxide Solvents: Water; 1 - 4 H,50 - 80 °C1.4 Reagents: Hydrochloric Acid Solvents: Water; Ph 2 - 4
  标题:Direct Synthesis Of 3-Arylpropionic Acids By Tetraphosphine/palladium Catalyzed Heck Reactions Of Aryl Halides With Acrolein Ethylene Acetal
  作者:Lemhadri,Mhamed; Doucet,Henri; Santelli,Maurice
  参考文献:Tetrahedron 日期:2004 卷标:60(50) 页码:11533-11540]
  
  2062-25-1 = 94022-99-8
  反应条件:1.1 Reagents: Hydrogen Catalysts: Palladium
  标题:Phosphine-Catalyzed Divergent Domino Processes Between γ-Substituted Allenoates And Carbonyl-Activated Alkenes
  作者:Wu,Mingyue; Han,Zhaobin; Ni,Huanzhen; Wang,Nengzhong; Ding,Kuiling; Et Al
  参考文献:Chemical Science 日期:2022 卷标:13(11) 页码:3161-3168]
  
  395-45-9 = 94022-99-8
  反应条件:1.1 Catalysts: Acetic Anhydride,Phosphine,Tris(4-Ethenylfluorophenyl)-,Homopolymer Solvents: Toluene; 48 H,80 °C; 80 °C -> Rt1.2 Reagents: Sodium Hydroxide Solvents: Water; Rt1.3 Reagents: Hydrochloric Acid Solvents: Water; Acidified,Rt
  标题:Method For Synthesizing Phenylpropionic Acid Compound By Catalyzing With Heterogeneous Palladium Metal
  参考文献:China]
  
  2033-24-1 + 447-61-0 = 94022-99-8
  反应条件:1.1 Reagents: Formic Acid,Triethylamine; Cooled1.2 2.5 H,100 °C; 100 °C -> Rt1.3 Reagents: Hydrochloric Acid Solvents: Water; Ph 3
  标题:Pyrimidinedione Derivatives As Monocarboxylate Transporter Inhibitors And Their Preparation,Pharmaceutical Compositions And Use In The Treatment Of Cancer And Autoimmune Diseases
  参考文献:China]
  
  2062-25-1 = 94022-99-8
  反应条件:1.1 Reagents: Hydrogen Catalysts: Palladium Solvents: Methanol,Tetrahydrofuran; 15 H,Rt
  标题:Preparation Of 2-Amino-2-(2-Phenylethyl)Propane-1,3-Diol Derivatives For The Treatment And/or Prevention Of Autoimmune Diseases Or Allergic Diseases
  参考文献:World Intellectual Property Organization

海关参考信息

• 2902600000-乙苯
  2905121000-正丙醇
  2912110000-甲醛
  2912120000-乙醛
• 💡 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

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