CAS: 86-92-0; 3-Methyl-1-P-Tolyl-5-Pyrazolone

• 英文名称3-Methyl-1-P-Tolyl-5-Pyrazolone
• 中文名称3-甲基-1-对甲苯基-5-吡唑啉酮
• IUPAC名称5-methyl-2-(p-tolyl)-2,4-dihydro-3H-pyrazol-3-one
• 其它别名1-(4-甲基苯基)-3-甲基-5-吡唑啉酮; P-Tolylmethylpyrazolone
• CAS编号86-92-0
• MFCD编号:MFCD00035708
• EINECS号:201-708-4
• 分子式:C11H12N2O
• 分子量:188.23
• 产品CID: 1872798
• 产品分类有机原料→分子砌块→芳杂环类化合物→吡唑类化合物

• 相似结构搜索
• InChIKey: IOQOLGUXWSBWHR-UHFFFAOYSA-N
• InChI=1S/C11H12N2O/c1-8-3-5-10(6-4-8)13-11(14)7-9(2)12-13/h3-7,12H,1-2H3…
• 计算化学: 氢键受体数2.0氢键供体数0可旋转键数1

相似化合物

物理性质

• 熔点129 °C
• 沸点323.23 °C at 760 mmHg
• 闪点174.6±22.1 °C
• 密度1.1±0.1 g/cm3
• pKa:2.73±0.50(预测)
• PSA:32.67
• LogP:2.10762
• 折射率1.595
• 蒸汽压0.0±0.8 mmHg at 25°C
• 溶解性Chloroform (Slightly), Methanol (Slightly)
• 外观形态米色固体
• 储存条件2-8°C
• 产品应用主要用作染料,颜料,医药的中间体.

MSDS等安全信息

• GHS象形图
• GHS符号GHS07;
  注释: Exclamation mark
• 危险类别皮肤致敏 类别1
  水生慢性毒性 类别3
  急性毒性 类别4(经口)
  皮肤致敏 类别1A
• 警示词Warning(警告)
• 危险描述H317 |可能引起皮肤过敏反应.
  H412 |对水生生物有害并具有长期持续影响.
  H302 |吞咽有害.
• 防范说明P261-P280-P302+P352
• 危险品标志Xn
• 危险类别码22

欧盟法规

上下游产品

合成工艺路线路线简述

• 141-97-9 + 637-60-5 = 86-92-0
  反应条件:1.1 Reagents: Triethylamine Solvents: Acetic Acid; 24 H,120 °C
  标题:Electrochemical Oxidative Cross-Coupling Of Pyrazolones And Diselenides To Construct C-Se Bonds
  作者:Lu,Fangling; Et Al
  参考文献:Asian Journal Of Organic Chemistry 日期:2023 卷标:12(2)]
  
  17028-79-4 = 86-92-0
  反应条件:1.1 Reagents: Potassium Carbonate Catalysts: Anthraquinone,Palladium Diacetate Solvents: Chlorobenzene; 6 H,110 °C
  标题:Synthesis Of Pyrazolones And Pyrazoles Via Pd-Catalyzed Aerobic Oxidative Dehydrogenation
  作者:Zhu,Ye-Fu; Et Al
  参考文献:Tetrahedron Letters 日期:2019 卷标:60(17) 页码:1202-1205]
  
  539-44-6 + 141-97-9 = 86-92-0
  反应条件:1.1 Solvents: Acetic Acid; 1 H,100 °C
  标题:Enantioselective Michael Addition Of Pyrazolin-5-Ones To β-Cf3-β-Disubstituted Nitroalkenes Catalyzed By Squaramide Organocatalyst
  作者:Lai,Xiaoyan; Et Al
  参考文献:Synlett 日期:2016 卷标:27(13) 页码:1983-1988]
  
  108-26-9 + 624-31-7 = 86-92-0
  反应条件:1.1 Reagents: Potassium Carbonate Catalysts: N,N′-Dimethylethylenediamine,Cuprous Iodide Solvents: Acetonitrile; Overnight,Reflux
  标题:Regioselective Synthesis Of Heteroaryl Triflones By Lda (Lithium Diisopropylamide)-Mediated Anionic Thia-Fries Rearrangement
  作者:Xu,Xiu-Hua; Et Al
  参考文献:Organic Letters 日期:2012 卷标:14(10) 页码:2544-2547]
  
  637-60-5 + 105-45-3 = 86-92-0
  反应条件:1.1 Reagents: Sodium Acetate Solvents: Acetic Acid; 5 - 10 H,Reflux; Cooled1.2 Reagents: Sodium Bicarbonate Solvents: Water; Ph 7,Cooled
  标题:Novel Hybrids Of 3-N-Butylphthalide And Edaravone: Design,Synthesis And Evaluations As Potential Anti-Ischemic Stroke Agents
  作者:Sheng,Xiao; Et Al
  参考文献:Bioorganic & Medicinal Chemistry Letters 日期:2015 卷标:25(17) 页码:3535-3540]
  
  539-44-6 + 105-45-3 = 86-92-0
  反应条件:1.1 Solvents: Ethanol; Reflux
  标题:Structure-Activity Relationship Of 3-Methyl-1-Phenyl-2-Pyrazolin-5-One (Edaravone)
  作者:Watanabe,Kazutoshi; Et Al
  参考文献:Redox Report 日期:2003 卷标:8(3) 页码:151-155]
  
  141-97-9 + 637-60-5 = 86-92-0
  反应条件:1.1 Reagents: Acetic Acid Solvents: Ethanol; 45 - 50 °C
  标题:Structure-Activity Relationships Of Pyrazole-4-Carbodithioates As Antibacterials Against Methicillin-Resistant Staphylococcus Aureus
  作者:Majed,Hiwa; Et Al
  参考文献:Bioorganic & Medicinal Chemistry Letters 日期:2018 卷标:28(22) 页码:3526-3528]
  
  637-60-5 + 105-45-3 = 86-92-0
  反应条件:1.1 Reagents: Sodium Acetate Solvents: Acetic Acid; Overnight,Reflux1.2 Reagents: Sodium Bicarbonate Solvents: Water; Ph 7 - 8,Cooled
  标题:Synthesis Of Herbicide Candidate Through Optimization Of Quinclorac With 3-Methyl-1H-Pyrazol-5-Yl
  作者:Luo,Dingfeng; Et Al
  参考文献:Frontiers In Chemistry (Lausanne 日期:2021 卷标:9]
  
  141-97-9 = 86-92-0
  反应条件:1.1 Catalysts: Di-μ-Chlorobis[(1,2,3-η)-1-Phenyl-2-Propen-1-Yl]Dipalladium,Mor-Dalphos Solvents: Toluene; 5 Min,Rt1.2 Reagents: Sodium Tert-Butoxide,Hydrazine Hydrate (1:1); 1 H,90 °C1.3 Reagents: Acetic Acid; 45 Min,120 °C
  标题:Diversification Of Edaravone Via Palladium-Catalyzed Hydrazine Cross-Coupling: Applications Against Protein Misfolding And Oligomerization Of Beta-Amyloid
  作者:Maclean,Mark A.; Et Al
  参考文献:Bioorganic & Medicinal Chemistry Letters 日期:2016 卷标:26(1) 页码:100-104]
  
  539-44-6 + 10487-71-5 = 86-92-0
  反应条件:1.1 Reagents: 1H-Benzotriazole Solvents: Dichloromethane; Overnight,Rt1.2 Reagents: Triethylamine Solvents: Tetrahydrofuran; Overnight,Reflux2.1 Reagents: Potassium Carbonate Catalysts: Anthraquinone,Palladium Diacetate Solvents: Chlorobenzene; 6 H,110 °C
  标题:Synthesis Of Pyrazolones And Pyrazoles Via Pd-Catalyzed Aerobic Oxidative Dehydrogenation
  作者:Zhu,Ye-Fu; Et Al
  参考文献:Tetrahedron Letters 日期:2019 卷标:60(17) 页码:1202-1205]
  
  = 86-92-0
  反应条件:1.1 Catalysts: Di-μ-Chlorobis[(1,2,3-η)-1-Phenyl-2-Propen-1-Yl]Dipalladium,Mor-Dalphos Solvents: Toluene; 5 Min,Rt1.2 Reagents: Sodium Tert-Butoxide,Hydrazine Hydrate (1:1); 1 H,90 °C2.1 Reagents: Acetic Acid; 45 Min,120 °C
  标题:Diversification Of Edaravone Via Palladium-Catalyzed Hydrazine Cross-Coupling: Applications Against Protein Misfolding And Oligomerization Of Beta-Amyloid
  作者:Maclean,Mark A.; Et Al
  参考文献:Bioorganic & Medicinal Chemistry Letters 日期:2016 卷标:26(1) 页码:100-104]
  
  637-60-5 = 86-92-0
  反应条件:1.1 Reagents: Sodium Hydroxide Solvents: Water; Ph 7 - 8,Rt2.1 Solvents: Ethanol; 60 °C
  标题:Design,Synthesis And Anti-Tobacco Mosaic Virus (Tmv) Activity Of 5-Chloro-N-(4-Cyano-1-Aryl-1H-Pyrazol-5-Yl)-1-Aryl-3-Methyl-1H-Pyrazole-4-Carboxamide Derivatives
  作者:Xiao,Jin-Jing; Et Al
  参考文献:Molecules 日期:2015 卷标:20(1) 页码:807-821

海关参考信息

• 2902300000-甲苯
  2912110000-甲醛
  2912120000-乙醛
  2924199090-其他无环酰胺
• 💡 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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