CAS: 96-54-8; 1-Methyl-1H-Pyrrole

• 英文名称1-Methyl-1H-Pyrrole
• 中文名称N-甲基吡咯
• IUPAC名称1-methyl-1H-pyrrole
• 其它别名1-Methylpyrrole; N-Methyl Pyrrole; N-Methylpyrrol; 1-Methylpyrrol
• CAS编号96-54-8
• MFCD编号:MFCD00005345
• EINECS号:202-513-7
• 分子式:C5H7N
• 分子量:81.12
• 产品CID: 2017854
• 产品分类分析化学 → 标准品 → 食品和饮料标准品

• 相似结构搜索
• InChIKey: OXHNLMTVIGZXSG-UHFFFAOYSA-N
• InChI=1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3…
• 计算化学: 氢键受体数0.0氢键供体数0.0可旋转键数0.0

物理性质

• 熔点−57  °C(文献)
• 沸点112.5±0.0 °C at 760 mmHg
• 闪点15.0±0.0 °C
• 密度0.9±0.1 g/cm3
• PH:10.4 (10g/l, H2O, 10°C)
• pKa:-2.80±0.70(预测)
• PSA:4.93
• LogP:1.21
• 折射率1.484
• 蒸汽压25.6±0.2 mmHg at 25°C
• 溶解性13G/l
• 敏感性避免与氧化物接触。
• 外观形态黄棕色液体
• 储存条件存储低于 +30°C.
• 产品应用痛灭定的中间体,也可作为染料稳定剂,防腐剂.贮运条件:应贮存于干燥,温度≤10°C的环境中,避光,隔绝空气贮存并充氮气保护.附近不得有火源,不得与氧化剂和酸混放,按易燃化学品规定贮运.贮存期为一年.
• 性质描述无色透明液体,见光,露置或久贮变成淡黄色至棕色.熔点-57°C,沸点112～113°C,闪点15°C.折光率1.4870,相对密度0.914.不溶于水,溶于乙醇等有机溶剂.

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
  易燃液体 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H302 |吞咽有害.
  H335 |可能引起呼吸道刺激.
  H315 |造成皮肤刺激.
  H225 |高度易燃液体和蒸气.
  H319 |造成严重眼刺激.
• 防范说明P210-P233-P240-P241-P301+P312-P303+P361+P353
• 危险等级3
• UN编号UN 1993 3/PG 2
• 危险品标志F,Xi,Xn
• 包装等级II
• 安全声明16-26-36-37-25-23
• 危险类别码11-36/37/38-37/38-22
• 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 N-Methyl Pyrrole 主要起始原料 Pyrrole And Iodomethane
• 120-94-5 = 96-54-8
  反应条件:1.1 Reagents: Alumina,Mercuric Chloride Catalysts: Palladium
  标题:Aromatizing Saturated Nitrogen-Containing Heterocyclics
  参考文献:Federal Republic Of Germany]
  
  = 96-54-8
  反应条件:1.1 Reagents: Potassium Hydroxide Catalysts: Tetrabutylammonium Bromide
  标题:Selective Alkylation Of Pyrrole By Phase Transfer Catalysis In The Absence Of Solvent
  作者:Diez-Barra,E.; De La Hoz,A.; Loupy,A.; Sanchez-Migallon,A.
  参考文献:Journal Of Heterocyclic Chemistry 日期:1994 卷标:31(6) 页码:1715-17]
  
  = 96-54-8
  反应条件:1.1 Catalysts: 2839377-58-9; 18 H,Rt
  标题:Solvent/metal-Free Benzimidazolium-Based Carboxyl-Functionalized Porphyrin Photocatalysts For The Room-Temperature Alkylation Of Amines Under The Irradiation Of Visible Light
  作者:Raut,Subodh Uttamrao; Balinge,Kamlesh Rudreshwar; Deshmukh,Shubham Avinash; Barange,Shital Haribhau; Mataghare,Bhairav Chandroday; Et Al
  参考文献:Catalysis Science & Technology 日期:2022 卷标:12(19) 页码:5917-5931]
  
  120-94-5 = 96-54-8
  反应条件:1.1 Reagents: 3,3-Dimethyl-1-Butene,Sodium Tert-Butoxide Catalysts: (Sp-5-54)-[2-[[bis(1-Methylethyl)Phosphino-Kp]Oxy]-6-[[bis(1-Methylethyl)Phosphi... Solvents: P-Xylene; 12 H,150 °C
  标题:Selective Catalytic Transfer Dehydrogenation Of Alkanes And Heterocycles By An Iridium Pincer Complex
  作者:Yao,Wubing; Zhang,Yuxuan; Jia,Xiangqing; Huang,Zheng
  参考文献:Angewandte Chemie 日期:2014 卷标:53(5) 页码:1390-1394]
  
  6973-60-0 = 96-54-8
  反应条件:1.1 Reagents: N-Methyl-2-Pyrrolidone Catalysts: Silver Acetate,Potassium Carbonate; 16 H,120 °C
  标题:Comparative Study Of Copper- And Silver-Catalyzed Protodecarboxylations Of Carboxylic Acids
  作者:Goossen,Lukas J.; Rodriguez,Nuria; Linder,Christophe; Lange,Paul P.; Fromm,Andreas
  参考文献:Chemcatchem 日期:2010 卷标:2(4) 页码:430-442]
  
  17171-45-8 = 96-54-8
  反应条件:1.1 Solvents: Methanol,Water; 20 Min,70 °C
  标题:N-Methylimidazole
  作者:Tindall,Craig; Ladd,Carolyn L.
  参考文献:E-Eros Encyclopedia Of Reagents For Organic Synthesis 日期:2014 卷标:1 页码:1-13]
  
  = 96-54-8
  反应条件:1.1 Reagents: Potassium Carbonate Solvents: Tetrahydrofuran; 5 H,40 °C
  标题:Antiinflammatory Cox/lox Inhibitor And Its Preparation Method And Application
  参考文献:China]
  
  4637-24-5 = 96-54-8
  反应条件:1.1 Solvents: Dimethylformamide; Rt; 4 H,90 °C
  标题:Alkylation Method Of Nitrogen-Containing Hydrogen Compound And Its Application
  参考文献:China]
  
  4277-63-8 = 96-54-8
  反应条件:1.1 Catalysts: N′′′-(1,1-Dimethylethyl)-N,N,N′,N′,N′′,N′′-Hexamethylphosphorimidic Triamide Solvents: Tetrahydrofuran; 22.5 H,393 K
  标题:The Reaction Of Pyrrole With Dimethyl Carbonate Under Phosphazene Catalysis: N-Methoxycarbonylation Vs N-Methylation
  作者:Quaranta,Eugenio; Carafa,Marianna; Trani,Francesca
  参考文献:Applied Catalysis 日期:2009 卷标:91(1-2) 页码:380-388]
  
  = 96-54-8
  反应条件:1.1 Reagents: Potassium Superoxide Catalysts: 18-Crown-6 Solvents: Tetrahydrofuran; 1 H1.2 1 H
  标题:Potassium Superoxide
  作者:Johnson,Roy A.
  参考文献:E-Eros Encyclopedia Of Reagents For Organic Synthesis 日期:2007 卷标:1 页码:1-8]
  
  = 96-54-8
  反应条件:1.1 Reagents: Potassium Superoxide Catalysts: 18-Crown-6 Solvents: Tetrahydrofuran1.2 -
  标题:Ultrasound Promoted N-Alkylation Of Pyrrole Using Potassium Superoxide As Base In Crown Ether
  作者:Yim,Eui Soon; Park,Moon Kyeu; Han,Byung Hee
  参考文献:Ultrasonics Sonochemistry 日期:1997 卷标:4(2) 页码:95-98]
  
  = 96-54-8
  反应条件:1.1 Reagents: Potassium Hydroxide Catalysts: Tetrabutylammonium Bromide
  标题:Phase Transfer Catalysis Without Solvent. Use Of Alkyl Iodides
  作者:Diez-Barra,E.; De La Hoz,A.; Sanchez-Migallon,A.; Sanchez-Verdu,P.; Bram,G.; Et Al
  参考文献:Synthetic Communications 日期:1989 卷标:19(1-2) 页码:293-6]
  
  638-37-9 = 96-54-8
  反应条件:1.1 Reagents: Sodium Hydroxide Solvents: Ethanol; -5 °C; Rt -> 45 °C; 14 H,45 °C
  标题:Method For Synthesizing N-Methylpyrrole Using Succinaldehyde
  参考文献:China]
  
  = 96-54-8
  反应条件:1.1 Reagents: Sodium Hydroxide Catalysts: 1H-Pyrrole-2-Carboxylic Acid,1-Methyl-,Methyl Ester Solvents: Dichloromethane; Rt1.2 3 H,Rt -> Reflux
  标题:Preparation Of Catalysts For Production Of N-Alkylpyrrole Derivatives
  参考文献:China]
  
  = 96-54-8
  反应条件:1.1 Reagents: Potassium Hydroxide Catalysts: 1-Butyl-3-Methylimidazolium Hexafluorophosphate Solvents: 1-Butyl-3-Methylimidazolium Hexafluorophosphate; 2 H,40 °C
  标题:Synthesis Of N-Substituted Pyrrole In Ionic Liquid
  参考文献:China]
  
  = 96-54-8
  反应条件:1.1 Reagents: Potassium Hydroxide Solvents: 1-Butyl-3-Methylimidazolium Hexafluorophosphate; 2 H,40 °C
  标题:Organic Reactions In Ionic Liquids. A Simple And Highly Regioselective N-Substitution Of Pyrrole
  作者:Le,Zhang-Gao; Chen,Zhen-Chu; Hu,Yi; Zheng,Qin-Guo
  参考文献:Synthesis 日期:2004 卷标:(12) 页码:1951-1954]
  
  120-94-5 = 96-54-8
  反应条件:1.1 Catalysts: Alumina,Platinum
  标题:Platinum On Alumina
  作者:King,Anthony O.; Shinkai,Ichiro
  参考文献:E-Eros Encyclopedia Of Reagents For Organic Synthesis 日期:2001 卷标:1 页码:1-2]
  
  4637-24-5 = 96-54-8
  反应条件:1.1 Solvents: Dimethylformamide; 4 H,90 °C
  标题:N-Alkylation Of N-H Compounds In N,N-Dimethylformamide Dialkyl Acetal
  作者:Zhao,Hui; Zhu,Xiaoyun; Hu,Xiaoxia; Liu,Yan-Ge; Tang,Chunlei; Et Al
  参考文献:Youji Huaxue 日期:2019 卷标:39(2) 页码:434-442]
  
  109719-76-8 = 96-54-8
  反应条件:1.1 Solvents: Acetic Anhydride
  标题:Synthesis Of N-Alkylpyrroles
  作者:Kreher,R.; Pawelczyk,H.
  参考文献:Angewandte Chemie 日期:1964 卷标:76(12)]
  
  = 96-54-8 [标题:Reaction Conditions
  标题:Preparation Of Stachydrinol And N-Methylprolinol Salts From Piperidine. I
  作者:Lukes,Rudolf; Cervinka,Otakar
  参考文献:Chemicke Listy Pro Vedu A Prumysl 日期:1953 卷标:47 页码:392-8

其他信息查阅

• ➥ 象形图和危险代码
• ➥ 防范代码详解
• ➥ 危险代码说明
• ➥ Globally Harmonized System
• ➥ REACH监管