CAS: 93-68-5; 2-Methylacetoacetanilide

• 英文名称2-Methylacetoacetanilide
• 中文名称2'-甲基乙酰乙酰苯胺
• IUPAC名称3-oxo-N-(o-tolyl)butanamide
• 其它别名N-乙酰乙酰基-2-甲基苯胺; O-Methyl-N-Acetoacetyl Aniline
• CAS编号93-68-5
• MFCD编号:MFCD00008782
• EINECS号:202-267-0
• FDA UNII编号:MCN1GV8J3R
• 分子式:C11H13NO2
• 分子量:191.23
• 产品CID: 1976772
• 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: TVZIWRMELPWPPR-UHFFFAOYSA-N
• InChI=1S/C11H13NO2/c1-8-5-3-4-6-10(8)12-11(14)7-9(2)13/h3-6H,7H2,1-2H3,(H,12,14)…
• 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104-106°C
• 沸点360.6 °C at 760 mmHg
• 闪点143.3±0.0 °C
• 密度1.1±0.1 g/cm3
• pKa:11.22±0.46(预测)
• PSA:46.17
• LogP:1.91262
• 折射率1.560
• 蒸汽压0.0±0.8 mmHg at 25°C
• 外观形态晶体粉末至晶体
• 储存条件密封, 常温干燥保存
• 产品应用该品为染料,有机颜料,农药的中间体,用于合成C.I.颜料黄9;14,62及C.I.颜料橙1等品种的偶合组份.
• 性质描述白色结晶粉末.熔点106°C,相对密度1.062.

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)
  急性毒性 类别1(吸入)
• 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.
  H330 |吸入致命.
• 防范说明P264-P270-P330-P501
• UN编号25kgs
• 危险品标志Xn
• 安全声明36-36/37-24/25
• 危险类别码22-20/21/22
• WGK Germany1

欧盟法规

上下游产品

合成工艺路线路线简述

• 141-97-9 = 93-68-5
  反应条件:1.1 150 - 160 °C
  标题:Synthesis Of Aminoquinoline Derivatives And Their Starting Materials
  参考文献:Hungary]
  
  141-97-9 = 93-68-5
  反应条件:1.1 2 H,Reflux
  标题:Design,Parallel Synthesis Of Biginelli 1,4-Dihydropyrimidines Using Ptsa As A Catalyst,Evaluation Of Anticancer Activity And Structure Activity Relationships Via 3D Qsar Studies
  作者:Faizan,Syed; Prashantha Kumar,B. R.; Lalitha Naishima,Namburu; Ashok,T.; Justin,Antony; Et Al
  参考文献:Bioorganic Chemistry 日期:2021 卷标:117]
  
  105-45-3 = 93-68-5
  反应条件:1.1 Catalysts: 1-Butyl-3-Methylimidazolium Hydroxide Solvents: Toluene; 3 H,Reflux1.2 Reagents: Hydrochloric Acid Solvents: Water; 2 H,Rt
  标题:Selective Exploitation Of Acetoacetate Carbonyl Groups Using Imidazolium Based Ionic Liquids: Synthesis Of 3-Oxo-Amides And Substituted Benzimidazoles
  作者:Chakraborty,Ankita; Majumdar,Swapan; Maiti,Dilip K.
  参考文献:Tetrahedron Letters 日期:2016 卷标:57(30) 页码:3298-3302]
  
  541-50-4 = 93-68-5
  反应条件:1.1 Reagents: Dicyclohexylcarbodiimide Solvents: Dichloromethane; Rt
  标题:One-Pot Synthesis Of 3-Hydroxyquinolin-2(1H)-Ones From N-Phenylacetoacetamide Via Phi(Ococf3)2-Mediated α-Hydroxylation And H2So4-Promoted Intramolecular Cyclization
  作者:Yuan,Yucheng; Yang,Rui; Zhang-Negrerie,Daisy; Wang,Junwei; Du,Yunfei; Et Al
  参考文献:Journal Of Organic Chemistry 日期:2013 卷标:78(11) 页码:5385-5392]
  
  141-97-9 = 93-68-5
  反应条件:1.1 Reagents: Potassium Tert-Butoxide; 1 H
  标题:Vinyl Polymerizations Of Norbornene Catalyzed By Nickel Complexes With Acetoacetamide Ligands
  作者:Feng,Qian; Chen,Dajun; Feng,Danyang; Jiao,Libin; Peng,Zhigang; Et Al
  参考文献:Applied Organometallic Chemistry 日期:2014 卷标:28(1) 页码:32-37]
  
  141-97-9 = 93-68-5 [标题:Reaction Conditions
  标题:Synthesis And Properties Of 3-Benzhydryl-5-Methyl-4-Isoxazolecarboxylic Acid Derivatives
  作者:Kaminski,Jerzy; Jean,Zdzislawa; Glinska,Elzbieta; Rusek,Dorota; Eckstein,Zygmunt
  参考文献:Polish Journal Of Chemistry 日期:1978 卷标:52(7-8) 页码:1583-8]
  
  1694-31-1 = 93-68-5
  反应条件:1.1 Solvents: Xylene; 1 H,130 °C
  标题:Diastereoselective Hydrogenation Of Substituted Quinolines To Enantiomerically Pure Decahydroquinolines
  作者:Heitbaum,Maja; Froehlich,Roland; Glorius,Frank
  参考文献:Advanced Synthesis & Catalysis 日期:2010 卷标:352 页码:357-362]
  
  = 93-68-5
  反应条件:1.1 Reagents: Silver Hexafluoroantimonate Catalysts: Tricyclohexylphosphine,Cobalt Dibromide Solvents: 1,2-Dichloroethane; 20 H,115 °C
  标题:Cobalt Catalyzed Regioselective C-H Methylation/acetoxylation Of Anilides: New Routes For C-C And C-O Bond Formation
  作者:Li,Ze-Lin; Wu,Peng-Yu; Cai,Chun
  参考文献:Organic Chemistry Frontiers 日期:2019 卷标:6(12) 页码:2043-2047]
  
  141-97-9 = 93-68-5
  反应条件:1.1 Solvents: Xylene
  标题:Synthesis And In Vitro Antidiabetic Screening Of Novel Dihydropyrimidine Derivatives
  作者:Lalpara,J. N.; Vachhani,M. D.; Hadiyal,S. D.; Goswami,S.; Dubal,G. G.
  参考文献:Russian Journal Of Organic Chemistry 日期:2021 卷标:57(2) 页码:241-246]
  
  = 93-68-5
  反应条件:1.1 Solvents: Dichloromethane; 2.5 H,25 °C
  标题:Knorr Cyclizations And Distonic Superelectrophiles
  作者:Sai,Kiran Kumar Solingapuram; Gilbert,Thomas M.; Klumpp,Douglas A.
  参考文献:Journal Of Organic Chemistry 日期:2007 卷标:72(25) 页码:9761-9764]
  
  = 93-68-5
  反应条件:1.1 Solvents: Ethanol; 10 °C; 10 °C -> 35 °C; 4 H,35 °C; 35 °C -> 40 °C
  标题:Method For Reducing Byproduct Generated During Production Of O-Methyl-N-Acetoacetanilide
  参考文献:China]
  
  = 93-68-5
  反应条件:1.1 Solvents: Ethanol,Water
  标题:Continuous Process And Solvents For The Preparation Of Acetoacetanilides From Anilines And Diketene
  参考文献:European Patent Organization]
  
  141-97-9 = 93-68-5
  反应条件:1.1 Catalysts: Potassium Tert-Butoxide; 4.0 Min,Heated
  标题:Synthesis,Antibacterial And Antimycobacterial Activities Of Some New 4-Aryl/heteroaryl-2,6-Dimethyl-3,5-Bis-N-(Aryl)-Carbamoyl-1,4-Dihydropyridines
  作者:Sirisha,Kalam; Bikshapathi,Darna; Achaiah,Garlapati; Reddy,Vanga Malla
  参考文献:European Journal Of Medicinal Chemistry 日期:2011 卷标:46(5) 页码:1564-1571]
  
  1694-31-1 = 93-68-5
  反应条件:1.1 Solvents: Xylene; 3 H,130 °C
  标题:Computational And Experimental Evaluation Of α-(N-2-Quinolonyl)Ketones: A New Class Of Nonbiaryl Atropisomers
  作者:Bootsma,Andrea N.; Anderson,Carolyn E.
  参考文献:Tetrahedron Letters 日期:2016 卷标:57(43) 页码:4834-4837]
  
  141-97-9 = 93-68-5
  反应条件:1.1 Catalysts: 1-Butyl-3-Methylimidazolium Hydroxide Solvents: Xylene; Heated
  标题:Study On Reaction Of Substituted 4-Methylquinolin-2(1H)-Ones With Sodium Azide
  作者:Duan,Le The; Thanh,Nguyen Dinh; Nguyet,Nguyen Thi Minh; Hoai,Le Thi; Ha,Nguyen Thi Thu
  参考文献:International Electronic Conference On Synthetic Organic Chemistry 日期:2017 卷标:1 页码:1-6]
  
  141-97-9 = 93-68-5
  反应条件:1.1 Solvents: Toluene; 24 H,Reflux; Reflux -> Rt
  标题:Enantioselective α-Amination Of Acyclic 1,3-Dicarbonyls Catalyzed By N-Heterocyclic Carbene
  作者:Santra,Surojit; Maji,Ujjwal; Guin,Joyram
  参考文献:Organic Letters 日期:2020 卷标:22(2) 页码:468-473]
  
  = 93-68-5
  反应条件:1.1 Solvents: Ethanol; 20 °C
  标题:Preparation Method Of Bright Yellow Pigment For Printing Ink
  参考文献:China]
  
  141-97-9 = 93-68-5
  反应条件:1.1 Solvents: Toluene
  标题:Targeting Dormant Tuberculosis Bacilli: Results For Molecules With A Novel Pyrimidone Scaffold
  作者:Joshi,Rohit R.; Barchha,Avinash; Khedkar,Vijay M.; Pissurlenkar,Raghuvir R. S.; Sarkar,Sampa; Et Al
  参考文献:Chemical Biology & Drug Design 日期:2015 卷标:85(2) 页码:201-207]
  
  141-97-9 = 93-68-5
  反应条件:1.1 30 Min,170 - 175 °C; 2 H,170 - 175 °C; Overnight,Cooled
  标题:Synthetic Studies On [2,6]Naphthyridine Compounds And Its Derivatives - Synthesis Of 5-Hydroxybenzo[c][2,6]Naphthyridine 1,4-Dione
  作者:Meenachi,S.; Rajendran,S. P.; Chitra,S.
  参考文献:Chemical Science Review And Letters 日期:2014 卷标:3(10) 页码:258-265]
  
  141-97-9 = 93-68-5
  反应条件:1.1 Catalysts: Sodium Hydroxide Solvents: Toluene; 10 - 15 H,110 °C
  标题:Synthesis,Screening For Antitubercular Activity And 3D-Qsar Studies Of Substituted N-Phenyl-6-Methyl-2-Oxo-4-Phenyl-1,2,3,4-Tetrahydropyrimidine-5-Carboxamides
  作者:Virsodia,Vijay; Pissurlenkar,Raghuvir R. S.; Manvar,Dinesh; Dholakia,Chintan; Adlakha,Priti; Et Al
  参考文献:European Journal Of Medicinal Chemistry 日期:2008 卷标:43(10) 页码:2103-2115

海关参考信息

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