CAS: 85013-98-5; 1-(4-(Trifluoromethoxy)Phenyl)Ethanone

• 英文名称1-(4-(Trifluoromethoxy)Phenyl)Ethanone
• 中文名称4'-(三氟甲氧基)苯乙酮
• IUPAC名称1-(4-(trifluoromethoxy)phenyl)ethan-1-one
• 其它别名对三氟甲氧基苯乙酮; 1-(4-Trifluoromethoxyphenyl)Ethanone; 1-[4-(Trifluoromethoxy)Phenyl]-1-Ethanone; 2-Chloro-3-(Trifluoromethyl)Benzoyl Chloride
• CAS编号85013-98-5
• MFCD编号:MFCD00042404
• EINECS号:285-066-0
• FDA UNII编号:0Q4W8V7RF6
• 分子式:C9H7F3O2
• 分子量:204.15
• 产品CID: 1842328
• 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: MOEXTBIPPMLEFX-UHFFFAOYSA-N
• InChI=1S/C9H7F3O2/c1-6(13)7-2-4-8(5-3-7)14-9(10,11)12/h2-5H,1H3…
• 计算化学: 氢键受体数2.0氢键供体数0.0可旋转键数2.0

物理性质

• 沸点100 °C at 760 mmHg
• 闪点88°C
• 密度1.3±0.1 g/cm3
• PSA:26.3
• LogP:2.7878
• 折射率1.451
• 蒸汽压0.1±0.4 mmHg at 25°C
• 敏感性按规定使用和贮存的不会分解，避氧化物、碱
• 外观形态黄色至浅棕色结晶粉末
• 储存条件密封, 常温干燥保存
• 产品应用该化合物用作电子发光装置的金属综合体.
• 性质描述沸点100°C,密度1.278g/mLat25°C,折光率n20/D1.455,闪点190°F

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
  急性毒性 类别4(经口)
  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.
  H302 |吞咽有害.
• 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
• 安全声明26-36/37/39-23-37/39
• 危险类别码36/37/38-22
• WGK Germany3

欧盟法规

上下游产品

合成工艺路线路线简述

• 456-55-3 = 85013-98-5
  反应条件:1.1 Catalysts: Boron Trifluoride,Hydrofluoric Acid
  标题:Hydrofluoric Acid-Boron Trifluoride Catalyzed Acylation Of Trifluoromethoxybenzene
  作者:Desbois,Michel
  参考文献:Bulletin De La Societe Chimique De France 日期:1986 卷标:(6) 页码:885-90]
  
  456-55-3 = 85013-98-5
  反应条件:1.1 Reagents: Iron Chloride (Fecl3)
  标题:Aromatic Substitution. 53. Electrophilic Nitration,Halogenation,Acylation,And Alkylation Of (α,α,α-Trifluoromethoxy)Benzene
  作者:Olah,George A.; Et Al
  参考文献:Journal Of The American Chemical Society 日期:1987 卷标:109(12) 页码:3708-13]
  
  99-93-4 + 17111-95-4 = 85013-98-5
  反应条件:1.1 Solvents: Dichloromethane; 70 Min,-100 - -90 °C1.2 Reagents: Diisopropylethylamine Solvents: Dichloromethane; 3 H,-90 °C -> -10 °C
  标题:Cf3 Oxonium Salts,O-(Trifluoromethyl)Dibenzofuranium Salts: In Situ Synthesis,Properties,And Application As A Real Cf3+ Species Reagent
  作者:Umemoto,Teruo; Et Al
  参考文献:Journal Of Organic Chemistry 日期:2007 卷标:72(18) 页码:6905-6917]
  
  1452768-00-1 = 85013-98-5
  反应条件:1.1 Reagents: Oxygen Catalysts: Phosphinic Acid,Phenyl-,Octyl Ester; Rt; 15 H,130 °C
  标题:Clean Oxidation Of (Hetero)Benzylic Csp3-H Bonds With Molecular Oxygen
  作者:Liu,Kai-Jian; Et Al
  参考文献:Acs Sustainable Chemistry & Engineering 日期:2019 卷标:7(12) 页码:10293-10298]
  
  1493-11-4 + 99-93-4 = 85013-98-5
  反应条件:1.1 Reagents: Triphenylphosphine Solvents: Tetrahydrofuran; 15 Min,0 °C1.2 Reagents: Diisopropyl Azodicarboxylate; 0 °C; Overnight,Rt
  标题:Identification Of New Aryl Hydrocarbon Receptor (Ahr) Antagonists Using A Zebrafish Model
  作者:Jeong,Jieun; Et Al
  参考文献:Bioorganic & Medicinal Chemistry 日期:2019 卷标:27(19)]
  
  220351-01-9 = 85013-98-5
  反应条件:1.1 Reagents: Antimonate(1-),Hexafluoro-,(Oc-6-11)-,Nitrosyl (1:1) Solvents: Dichloromethane; Rt -> -78 °C; 3 H,-78 °C -> 0 °C2.1 Solvents: Dichloromethane; 70 Min,-100 - -90 °C2.2 Reagents: Diisopropylethylamine Solvents: Dichloromethane; 3 H,-90 °C -> -10 °C
  标题:Cf3 Oxonium Salts,O-(Trifluoromethyl)Dibenzofuranium Salts: In Situ Synthesis,Properties,And Application As A Real Cf3+ Species Reagent
  作者:Umemoto,Teruo; Et Al
  参考文献:Journal Of Organic Chemistry 日期:2007 卷标:72(18) 页码:6905-6917]
  
  84349-27-9 + 99-93-4 = 85013-98-5
  反应条件:1.1 Reagents: Sodium Hydride Solvents: 1,4-Dioxane; 30 Min,Rt1.2 Solvents: 1,4-Dioxane; 60 H,80 °C; Rt1.3 Reagents: Hydrochloric Acid Solvents: Water; Acidified2.1 Reagents: Tetrafluoroboric Acid,1,4-Diazoniabicyclo[2.2.2]Octane,1-Fluoro-4-Methyl-,Tetrafluoroborate(1-) (1:2... Catalysts: Silver Nitrate Solvents: Dichloromethane,Water; 12 H,80 °C
  标题:O-Trifluoromethylation Of Phenols: Access To Aryl Trifluoromethyl Ethers By O-Carboxydifluoromethylation And Decarboxylative Fluorination
  作者:Zhou,Min; Et Al
  参考文献:Organic Letters 日期:2016 卷标:18(15) 页码:3754-3757]
  
  103273-01-4 + 175676-65-0 = 85013-98-5
  反应条件:1.1 Reagents: Sodium Bicarbonate Catalysts: Tetrakis(Triphenylphosphine)Palladium Solvents: 1,2-Dimethoxyethane,Water; 64 H,Reflux2.1 Reagents: Antimonate(1-),Hexafluoro-,(Oc-6-11)-,Nitrosyl (1:1) Solvents: Dichloromethane; Rt -> -78 °C; 3 H,-78 °C -> 0 °C3.1 Solvents: Dichloromethane; 70 Min,-100 - -90 °C3.2 Reagents: Diisopropylethylamine Solvents: Dichloromethane; 3 H,-90 °C -> -10 °C
  标题:Cf3 Oxonium Salts,O-(Trifluoromethyl)Dibenzofuranium Salts: In Situ Synthesis,Properties,And Application As A Real Cf3+ Species Reagent
  作者:Umemoto,Teruo; Et Al
  参考文献:Journal Of Organic Chemistry 日期:2007 卷标:72(18) 页码:6905-6917]
  
  = 85013-98-5
  反应条件:1.1 Reagents: Tin,Hydrochloric Acid Solvents: Ethanol,Water; 2 H,Reflux2.1 Reagents: Phosphorus Pentoxide Solvents: Isobutanol; 12 H,220 °C3.1 Reagents: Antimonate(1-),Hexafluoro-,(Oc-6-11)-,Nitrosyl (1:1) Solvents: Dichloromethane; Rt -> -78 °C; 3 H,-78 °C -> 0 °C4.1 Solvents: Dichloromethane; 70 Min,-100 - -90 °C4.2 Reagents: Diisopropylethylamine Solvents: Dichloromethane; 3 H,-90 °C -> -10 °C
  标题:Cf3 Oxonium Salts,O-(Trifluoromethyl)Dibenzofuranium Salts: In Situ Synthesis,Properties,And Application As A Real Cf3+ Species Reagent
  作者:Umemoto,Teruo; Et Al
  参考文献:Journal Of Organic Chemistry 日期:2007 卷标:72(18) 页码:6905-6917]
  
  456-55-3 = 85013-98-5
  反应条件:1.1 Reagents: Aluminum Chloride Solvents: Dichloromethane; 0 °C; 30 Min,Rt
  标题:Design,Synthesis And Pharmacology Of 1,1-Bistrifluoromethylcarbinol Derivatives As Liver X Receptor β-Selective Agonists
  作者:Koura,Minoru; Et Al
  参考文献:Bioorganic & Medicinal Chemistry Letters 日期:2015 卷标:25(13) 页码:2668-2674]
  
  1736-08-9 = 85013-98-5
  反应条件:1.1 Catalysts: Palladium,Graphene (Graphene Oxide) Solvents: Acetonitrile,Water; 30 Min,25 °C1.2 Reagents: Hydrogen Peroxide; 12 H,55 °C
  标题:Efficient Palladium(0) Supported On Reduced Graphene Oxide For Selective Oxidation Of Olefins Using Graphene Oxide As A 'Solid Weak Acid'
  作者:Gao,Xi; Et Al
  参考文献:Catalysis Communications 日期:2019 卷标:122 页码:73-78]
  
  14874-70-5 + 2070902-77-9 + 19262-73-8 = 85013-98-5
  反应条件:1.1 Reagents: Cesium Fluoride,Copper(I) Triflate Solvents: Acetonitrile; 1 H,25 °C; 25 °C -> -40 °C1.2 Catalysts: Tris(2,2′-Bipyridine)Ruthenium(2+) Bis(Hexafluorophosphate) Solvents: Acetonitrile; -40 °C; 12 H,-40 °C
  标题:Visible-Light Photoredox-Catalyzed And Copper-Promoted Trifluoromethoxylation Of Arenediazonium Tetrafluoroborates
  作者:Yang,Shaoqiang; Et Al
  参考文献:Angewandte Chemie 日期:2019 卷标:58(23) 页码:7840-7844]
  
  910486-48-5 = 85013-98-5
  反应条件:1.1 Reagents: Oxygen Catalysts: 18-Crown-6,1-Butanaminium,N,N,N-Tributyl-,Eicosa-μ-Oxodi-μ5-Oxodecaoxodecatungstate(4-) (... Solvents: Water; 24 H,25 °C
  标题:Decatungstate-Mediated Solar Photooxidative Cleavage Of C=c Bonds Using Air As An Oxidant In Water
  作者:Xie,Pan; Et Al
  参考文献:Green Chemistry 日期:2021 卷标:23(16) 页码:5936-5943]
  
  936543-15-6 = 85013-98-5
  反应条件:1.1 Reagents: Tripotassium Phosphate Catalysts: Palladium Diacetate,Dicyclohexyl[3,6-Dimethoxy-2′,4′,6′-Tris(1-Methylethyl)[1,1′-Biphenyl]-2-Yl]Phos... Solvents: Tert-Butyl Methyl Ether; 24 H,60 °C1.2 Reagents: Acetic Acid,Sodium Nitrite; 24 H,60 °C
  标题:Access To Ketones Through Palladium-Catalyzed Cross-Coupling Of Phenol Derivatives With Nitroalkanes Followed By Nef Reaction
  作者:He,Xiaoyu; Et Al
  参考文献:European Journal Of Organic Chemistry 日期:2022 卷标:2022(35)]
  
  = 85013-98-5
  反应条件:1.1 Reagents: Tetrafluoroboric Acid,1,4-Diazoniabicyclo[2.2.2]Octane,1-Fluoro-4-Methyl-,Tetrafluoroborate(1-) (1:2... Catalysts: Silver Nitrate Solvents: Dichloromethane,Water; 12 H,80 °C
  标题:O-Trifluoromethylation Of Phenols: Access To Aryl Trifluoromethyl Ethers By O-Carboxydifluoromethylation And Decarboxylative Fluorination
  作者:Zhou,Min; Et Al
  参考文献:Organic Letters 日期:2016 卷标:18(15) 页码:3754-3757]
  
  99-92-3 = 85013-98-5
  反应条件:1.1 Reagents: Tert-Butyl Nitrite,Tetrafluoroboric Acid Solvents: Ethanol,Water; 0 °C; 1 H,Rt2.1 Reagents: Cesium Fluoride,Copper(I) Triflate Solvents: Acetonitrile; 1 H,25 °C; 25 °C -> -40 °C2.2 Catalysts: Tris(2,2′-Bipyridine)Ruthenium(2+) Bis(Hexafluorophosphate) Solvents: Acetonitrile; -40 °C; 12 H,-40 °C
  标题:Visible-Light Photoredox-Catalyzed And Copper-Promoted Trifluoromethoxylation Of Arenediazonium Tetrafluoroborates
  作者:Yang,Shaoqiang; Et Al
  参考文献:Angewandte Chemie 日期:2019 卷标:58(23) 页码:7840-7844]
  
  175676-54-7 = 85013-98-5
  反应条件:1.1 Reagents: Phosphorus Pentoxide Solvents: Isobutanol; 12 H,220 °C2.1 Reagents: Antimonate(1-),Hexafluoro-,(Oc-6-11)-,Nitrosyl (1:1) Solvents: Dichloromethane; Rt -> -78 °C; 3 H,-78 °C -> 0 °C3.1 Solvents: Dichloromethane; 70 Min,-100 - -90 °C3.2 Reagents: Diisopropylethylamine Solvents: Dichloromethane; 3 H,-90 °C -> -10 °C
  标题:Cf3 Oxonium Salts,O-(Trifluoromethyl)Dibenzofuranium Salts: In Situ Synthesis,Properties,And Application As A Real Cf3+ Species Reagent
  作者:Umemoto,Teruo; Et Al
  参考文献:Journal Of Organic Chemistry 日期:2007 卷标:72(18) 页码:6905-6917]
  
  667-27-6 = 85013-98-5
  反应条件:1.1 Reagents: Sodium Hydroxide Solvents: Methanol; 0 °C -> Rt; 24 H,Rt2.1 Reagents: Sodium Hydride Solvents: 1,4-Dioxane; 30 Min,Rt2.2 Solvents: 1,4-Dioxane; 60 H,80 °C; Rt2.3 Reagents: Hydrochloric Acid Solvents: Water; Acidified3.1 Reagents: Tetrafluoroboric Acid,1,4-Diazoniabicyclo[2.2.2]Octane,1-Fluoro-4-Methyl-,Tetrafluoroborate(1-) (1:2... Catalysts: Silver Nitrate Solvents: Dichloromethane,Water; 12 H,80 °C
  标题:O-Trifluoromethylation Of Phenols: Access To Aryl Trifluoromethyl Ethers By O-Carboxydifluoromethylation And Decarboxylative Fluorination
  作者:Zhou,Min; Et Al
  参考文献:Organic Letters 日期:2016 卷标:18(15) 页码:3754-3757]
  
  175278-00-9 = 85013-98-5
  反应条件:1.1 Catalysts: Copper; 3 H,190 °C2.1 Reagents: Tin,Hydrochloric Acid Solvents: Ethanol,Water; 2 H,Reflux3.1 Reagents: Phosphorus Pentoxide Solvents: Isobutanol; 12 H,220 °C4.1 Reagents: Antimonate(1-),Hexafluoro-,(Oc-6-11)-,Nitrosyl (1:1) Solvents: Dichloromethane; Rt -> -78 °C; 3 H,-78 °C -> 0 °C5.1 Solvents: Dichloromethane; 70 Min,-100 - -90 °C5.2 Reagents: Diisopropylethylamine Solvents: Dichloromethane; 3 H,-90 °C -> -10 °C
  标题:Cf3 Oxonium Salts,O-(Trifluoromethyl)Dibenzofuranium Salts: In Situ Synthesis,Properties,And Application As A Real Cf3+ Species Reagent
  作者:Umemoto,Teruo; Et Al
  参考文献:Journal Of Organic Chemistry 日期:2007 卷标:72(18) 页码:6905-6917

海关参考信息

• 2902600000-乙苯
  2905110000-甲醇
  2912110000-甲醛
  2912120000-乙醛
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