CAS: 91054-33-0; 2-Acetylbenzonitrile

• 英文名称2-Acetylbenzonitrile
• 中文名称2-乙酰苯甲腈
• IUPAC名称2-acetylbenzonitrile
• 其它别名2-乙酰苯甲腈(Cas号:91054-33-0); 2-Acetylbenzenecarbonitrile
• CAS编号91054-33-0
• MFCD编号:MFCD00272571
• EINECS号:812-583-6
• 分子式:C9H7NO
• 分子量:145.16
• 产品CID: 1945216
• 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
• 产品信息参考;
• InChIKey: UZSGWJQJDLCCFN-UHFFFAOYSA-N
• InChI=1S/C9H7NO/c1-7(11)9-5-3-2-4-8(9)6-10/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1.0

物理性质

• 熔点46-48°C
• 沸点285.1°C at 760 mmHg
• 闪点126.2±22.6 °C
• 密度1.1±0.1 g/cm3
• PSA:40.86
• LogP:1.76088
• 折射率1.539
• 蒸汽压0.0±0.6 mmHg at 25°C
• 外观形态类白色至淡黄色固体
• 储存条件惰性气氛,室温
• 产品应用该化合物用作制药,农用化学品(包括除草剂和杀虫剂),染料,香味和天然产品领域的重要有机合成中间体.它是合成高性能染料,如2,4-DINITRO-6-CYANANILINE(一种亮蓝色蓝DIAZO染色剂)和新颖的硝酸盐基芳香化合物(如硝酸丙烯)的关键组成部分,这些化合物表现出尖锐,强烈的柠檬类芳香. 氰酸集团(-CN)拥有一个较短的联结长度,小的不育量(大约相当于一个甲基组的1/8),极性以及高电镀能特性,使它成为极好的氢联结体.这使得该环组能够深入进入目标蛋白质的活跃地点,形成与关键氨基酸残留物的强氢结体,此外,由于它具有代谢稳定性和作为生物的生物作用,它具有一种稳定性.

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(吸入)
  急性毒性 类别4(经皮)
  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
  严重眼刺激 类别2A
• 警示词Warning(警告)
• 危险描述H332 |吸入有害.
  H312 |皮肤接触有害.
  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.
• 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
• UN编号3439
• 危险品标志Xn
• 安全声明26-36/37/39
• 危险类别码20/21/22-36/37/38-22
• WGK Germany3

欧盟法规

上下游产品

合成工艺路线路线简述

• 2142-69-0 = 91054-33-0
  反应条件:1.1 Reagents: Potassium Carbonate,Oxygen Catalysts: Nickel Ferrite Solvents: Dimethylformamide; 70 H,100 °C
  标题:Highly Active Recyclable Heterogeneous Nanonickel Ferrite Catalyst For Cyanation Of Aryl And Heteroaryl Halides
  作者:Matloubi Moghaddam,Firouz; Tavakoli,Ghazal; Rezvani,Hamid Reza
  参考文献:Applied Organometallic Chemistry 日期:2014 卷标:28(10) 页码:750-755]
  
  7188-38-7 + 2142-70-3 = 91054-33-0
  反应条件:1.1 Reagents: Sodium Bicarbonate Catalysts: Tricyclohexylphosphine,Manganese,Nickel Bromide Solvents: Toluene; 22 H,150 °C
  标题:Nickel-Catalyzed Cyanation Reaction Of Aryl/alkenyl Halides With Alkyl Isocyanides
  作者:Zhang,Yanling; Zhang,Zhiguo; Hu,Yuanyuan; Liu,Yunkui; Jin,Hongwei; Et Al
  参考文献:Organic & Biomolecular Chemistry 日期:2022 卷标:20(41) 页码:8049-8053]
  
  13943-58-3 + 2142-69-0 = 91054-33-0
  反应条件:1.1 Reagents: Potassium Carbonate,Diethyl Azodicarboxylate Catalysts: Bis[2-[[bis(Phenylmethyl)Amino-Kn]Methyl]Phenyl-Kc]Di-μ-Bromodipalladium Solvents: Dimethylformamide; 1 Min,130 °C; 20 Min,130 °C; 130 °C -> Rt
  标题:Microwave-Enhanced Synthesis Of Aryl Nitriles Using Dimeric Orthopalladated Complex Of Tribenzylamine And K4[fe(Cn)6]
  作者:Hajipour,Abdol Reza; Rafiee,Fatemeh; Ruoho,Arnold E.
  参考文献:Tetrahedron Letters 日期:2012 卷标:53(5) 页码:526-529]
  
  551-93-9 = 91054-33-0
  反应条件:1.1 Reagents: Acetic Acid,Hydrochloric Acid Solvents: Water; Rt; 5 Min,Reflux; Reflux -> 0 °C1.2 Reagents: Sodium Nitrite Solvents: Water; 0 °C; 0 °C -> Rt; 2 H,Rt1.3 Reagents: Cuprous Cyanide Solvents: Toluene,Water; Rt; 1 H,65 °C; 2 H,Rt
  标题:Highly Stereoselective Chemoenzymatic Synthesis Of The 3H-Isobenzofuran Skeleton. Access To Enantiopure 3-Methylphthalides
  作者:Mangas-Sanchez,Juan; Busto,Eduardo; Gotor-Fernandez,Vicente; Gotor,Vicente
  参考文献:Organic Letters 日期:2012 卷标:14(6) 页码:1444-1447]
  
  13943-58-3 + 2142-69-0 = 91054-33-0
  反应条件:1.1 Reagents: Potassium Carbonate Catalysts: Palladium(1+),[2-[(Amino-Kn)Methyl]Phenyl-Kc][1-(4-Methoxyphenyl)-2-(Triphenylp... Solvents: Dimethylformamide; 30 Min,130 °C; 130 °C -> Rt
  标题:An Efficient Palladium Catalytic System For Microwave Assisted Cyanation Of Aryl Halides
  作者:Hajipour,Abdol R.; Karami,Kazem; Tavakoli,Ghazal; Pirisedigh,Azade
  参考文献:Journal Of Organometallic Chemistry 日期:2011 卷标:696(4) 页码:819-824]
  
  138642-62-3 = 91054-33-0
  反应条件:1.1 Reagents: Cesium Carbonate Catalysts: Tetrakis(Triphenylphosphine)Palladium Solvents: Toluene; 24 H,100 °C
  标题:Synthesis And Organocatalytic Asymmetric Nitro-Aldol Initiated Cascade Reactions Of 2-Acylbenzonitriles Leading To 3,3-Disubstituted Isoindolinones
  作者:Romano,Fabio; Di Mola,Antonia; Palombi,Laura; Tiffner,Maximilian; Waser,Mario; Et Al
  参考文献:Catalysts 日期:2019 卷标:9(4) 页码:327/1-327/11]
  
  551-93-9 = 91054-33-0
  反应条件:1.1 Reagents: Copper,Sulfuric Acid,Copper Sulfate Solvents: Water; 2 H,Reflux1.2 Reagents: Sodium Nitrite Solvents: Water; 80 - 90 °C
  标题:Candida Tenuis Xylose Reductase Catalyzed Reduction Of Acetophenones: The Effect Of Ring-Substituents On Catalytic Efficiency
  作者:Vogl,Michael; Kratzer,Regina; Nidetzky,Bernd; Brecker,Lothar
  参考文献:Organic & Biomolecular Chemistry 日期:2011 卷标:9(16) 页码:5863-5870]
  
  = 91054-33-0 [标题:Reaction Conditions
  标题:Direct Formation Of Organocopper Compounds By Oxidative Addition Of Zerovalent Copper To Organic Halides
  作者:Ebert,Greg; Rieke,Reuben D.
  参考文献:Journal Of Organic Chemistry 日期:1984 卷标:49(26) 页码:5280-2]
  
  4387-36-4 + 6213-94-1 = 91054-33-0
  反应条件:1.1 Reagents: Triethylamine Catalysts: Triphenylphosphine,Palladium Diacetate Solvents: Dimethyl Sulfoxide,Dimethylformamide; Rt; 2 H,100 °C
  标题:Microwave-Assisted One-Step Synthesis Of Acetophenones Via Palladium-Catalyzed Regioselective Arylation Of Vinyloxytrimethylsilane
  作者:Qian,Wangke; Zhang,Lei; Sun,Haifeng; Jiang,Hualiang; Liu,Hong
  参考文献:Advanced Synthesis & Catalysis 日期:2012 卷标:354(17) 页码:3231-3236]
  
  34136-59-9 = 91054-33-0
  反应条件:1.1 Reagents: N-Bromosuccinimide Catalysts: Azobisisobutyronitrile Solvents: Acetonitrile,Water; 3.5 H,80 °C
  标题:Synthesis Of 2-Acetylbenzonitriles And Their Reactivity In Tandem Reactions With Carbon And Hetero Nucleophiles: Easy Access To 3,3-Disubstituted Isoindolinones
  作者:Di Mola,Antonia; Di Martino,Miriam; Capaccio,Vito; Pierri,Giovanni; Palombi,Laura; Et Al
  参考文献:European Journal Of Organic Chemistry 日期:2018 卷标:2018(14) 页码:1699-1708]
  
  2142-69-0 = 91054-33-0
  反应条件:1.1 Reagents: Potassium Hydroxide Catalysts: Samarium Solvents: Dimethyl Sulfoxide; 12 H,110 °C
  标题:A Ligand And Palladium-Free Avenue For Cyanation Of Aryl Halides: The Art Of Samarium Powder In C-C Coupling Reaction
  作者:Moghaddam,Firouz Matloubi; Pourkaveh,Raheleh; Gholamtajari,Milad; Karimi,Ashkan
  参考文献:Chemistryselect 日期:2019 卷标:4(33) 页码:9618-9621]
  
  2142-68-9 = 91054-33-0
  反应条件:1.1 Reagents: 4-(Dimethylamino)Pyridine Catalysts: Zinc,Nickel Dichloride,1,1-Bis(Diphenylphosphino)Ferrocene Solvents: Acetonitrile; 6 H,80 °C; 80 °C -> Rt
  标题:General And Mild Nickel-Catalyzed Cyanation Of Aryl/heteroaryl Chlorides With Zn(Cn)2: Key Roles Of Dmap
  作者:Zhang,Xingjie; Xia,Aiyou; Chen,Haoyi; Liu,Yuanhong
  参考文献:Organic Letters 日期:2017 卷标:19(8) 页码:2118-2121]
  
  2142-70-3 = 91054-33-0 + 19222-23-2
  反应条件:1.1 Catalysts: Tetrabutylammonium Iodide Solvents: Dimethylformamide,Tert-Butanol,Water; 24 H,110 °C
  标题:A Serendipitous One-Pot Cyanation/hydrolysis/enamide Formation: Direct Access To 3-Methyleneisoindolin-1-Ones
  作者:Banik,Trisha; Kaliappan,Krishna P.
  参考文献:Chemistry - A European Journal 日期:2021 卷标:27(2) 页码:628-633]
  
  2142-69-0 = 91054-33-0
  反应条件:1.1 Solvents: Dimethylformamide; 12 H,150 °C
  标题:An Unprecedented,Lewis Acid-Mediated,Metal-Free Iodoannulation Strategy To Aromatic Iodides
  作者:Banik,Trisha; Betkekar,Vipul V.; Kaliappan,Krishna P.
  参考文献:Chemistry - An Asian Journal 日期:2018 卷标:13(23) 页码:3676-3680]
  
  = 91054-33-0
  反应条件:1.1 Solvents: 1,2-Dimethoxyethane
  标题:Preparation Of Aryl,Alkynyl,And Vinyl Organocopper Compounds By The Oxidative Addition Of Zerovalent Copper To Carbon-Halogen Bonds
  作者:Ebert,Greg W.; Rieke,Reuben D.
  参考文献:Journal Of Organic Chemistry 日期:1988 卷标:53(19) 页码:4482-8]
  
  131379-17-4 = 91054-33-0
  反应条件:1.1 Catalysts: Cobalt Dibromide Solvents: Acetonitrile; Rt
  标题:A Convenient Method For The Preparation Of Aromatic Ketones From Acyl Chlorides And Arylzinc Bromides Using A Cobalt Catalysis
  作者:Fillon,Hyacinthe; Gosmini,Corinne; Perichon,Jacques
  参考文献:Tetrahedron 日期:2003 卷标:59(41) 页码:8199-8202]
  
  13943-58-3 + 2142-69-0 = 91054-33-0
  反应条件:1.1 Reagents: Potassium Carbonate Catalysts: Bis[2-[2-(Amino-Kn)Ethyl]-3-Methoxyphenyl-Kc]Di-μ-Bromodipalladium Solvents: Dimethylformamide; 20 Min,130 °C
  标题:Microwave-Enhanced Cyanation Of Aryl Halides With A Dimeric Ortho-Palladated Complex Catalyst
  作者:Hajipour,Abdol-Reza; Abrisham,Fatemeh; Tavakoli,Ghazal
  参考文献:Transition Metal Chemistry (Dordrecht 日期:2011 卷标:36(7) 页码:725-730]
  
  = 91054-33-0 [标题:Reaction Conditions
  标题:Product Class 4: Organometallic Complexes Of Copper
  作者:Heaney,H.; Christie,S.
  参考文献:Science Of Synthesis 日期:2004 卷标:3 页码:305-662

海关参考信息

• 2902600000-乙苯
  2912110000-甲醛
  2912120000-乙醛
  2912210000-苯甲醛
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