CAS: 94-44-0; Benzyl Nicotinate

• 英文名称Benzyl Nicotinate
• 中文名称烟酸苄酯
• IUPAC名称benzyl nicotinate
• 其它别名Benzyl pyridine-3-carboxylate
• CAS编号94-44-0
• MFCD编号:MFCD00023584
• EINECS号:202-332-3
• FDA UNII编号:S497LCF9C9
• 分子式:C13H11NO2
• 分子量:213.23
• 产品CID: 1994962
• 产品分类有机原料→分子砌块→芳杂环类化合物→吡啶类化合物

• 相似结构搜索
• InChIKey: KVYGGMBOZFWZBQ-UHFFFAOYSA-N
• InChI=1S/C13H11NO2/c15-13(12-7-4-8-14-9-12)16-10-11-5-2-1-3-6-11/h1-9H,10H2…
• 计算化学: 氢键受体数3.0氢键供体数0.0可旋转键数3.0

相似化合物

物理性质

• 熔点24 °C
• 沸点334.1±17.0 °C at 760 mmHg
• 闪点170°C
• 密度1.2±0.1 g/cm3
• pKa:3.16±0.10(预测)
• PSA:39.19
• LogP:2.4386
• 折射率1.583
• 蒸汽压0.0±0.7 mmHg at 25°C
• 溶解性Chloroform (Sparingly), Methanol (Slightly)
• 敏感性避免与氧化物接触。
• 外观形态无色至浅米色低于 25.5°C 为固体, 高于 26°C 为液体
• 储存条件密封, 常温干燥保存

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
• 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.
• 防范说明P264-P280-P302+P352-P362
• UN编号NONH for all modes of transport
• 危险品标志Xi
• 安全声明26
• 危险类别码36/38
• WGK Germany2

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 Benzyl Nicotinate 主要起始原料 Methyl Nicotinate And Benzyl Alcohol
• 100-51-6 + 100-54-9 = 94-44-0
  反应条件:1.1 Reagents: Hydrochloric Acid Solvents: Dichloromethane,Benzyl Alcohol; 30 - 40 °C1.2 Reagents: Sodium Hydroxide Solvents: Dichloromethane,Water; Neutralized
  标题:Preparation Of Nicotinate Compounds
  参考文献:China]
  
  500-22-1 + 100-51-6 = 94-44-0
  反应条件:1.1 Reagents: 1,8-Diazabicyclo[5.4.0]Undec-7-Ene,Thiazolium,4-Methyl-3-(2,4,6-Trimethylphenyl)-,Salt With 1,1,1-Trifluoro-N-[(T... Solvents: Dimethyl Sulfoxide,Tetrahydrofuran; Rt
  标题:N-Heterocyclic Carbene-Mediated Oxidative Electrosynthesis Of Esters In A Microflow Cell
  作者:Green,Robert A.; Pletcher,Derek; Leach,Stuart G.; Brown,Richard C. D.
  参考文献:Organic Letters 日期:2015 卷标:17(13) 页码:3290-3293]
  
  100-51-6 + 93-60-7 = 94-44-0
  反应条件:1.1 Reagents: Diethylene Glycol Catalysts: 2-Propanol,Lanthanum(3+) Salt Solvents: Hexane; 1 H,Rt1.2 Rt -> 90 °C; 2 H,90 °C
  标题:Lanthanum Complexes,Their Uses As Ester Synthesis Catalysts,And Preparation Of Esters By Transesterification Using The Complexes Or Lanthanum Alkoxides And Ligands
  参考文献:Japan]
  
  100-51-6 + 93-60-7 = 94-44-0
  反应条件:1.1 Catalysts: Lanthanum Nitrate,Phosphonium,Methyltrioctyl-,Methyl Carbonate (1:1) Solvents: Hexane; 5 Min,Rt1.2 1 H,90 °C; 90 °C -> Rt1.3 Reagents: Water; 5 Min,Rt
  标题:In Situ Generated "Lanthanum(Iii) Nitrate Alkoxide" As A Highly Active And Nearly Neutral Transesterification Catalyst
  作者:Hatano,Manabu; Kamiya,Sho; Ishihara,Kazuaki
  参考文献:Chemical Communications (Cambridge 日期:2012 卷标:48(76) 页码:9465-9467]
  
  3468-53-9 + 100-51-6 = 94-44-0
  反应条件:1.1 Reagents: Potassium Carbonate Solvents: Dimethylformamide; 2 H,70 °C
  标题:Carbonylation Of Aryl Chlorides With Oxygen Nucleophiles At Atmospheric Pressure. Preparation Of Phenyl Esters As Acyl Transfer Agents And The Direct Preparation Of Alkyl Esters And Carboxylic Acids
  作者:Watson,Donald A.; Fan,Xuexiang; Buchwald,Stephen L.
  参考文献:Journal Of Organic Chemistry 日期:2008 卷标:73(18) 页码:7096-7101]
  
  16837-38-0 + 100-51-6 = 94-44-0
  反应条件:1.1 Solvents: Pyridine
  标题:The Use Of A Nicotinoyl Group As A Protective Group For Hydroxyl And Amino Functions
  作者:Ushida,Satoshi
  参考文献:Chemistry Letters 日期:1989 卷标:(1) 页码:59-60]
  
  500-22-1 = 94-44-0
  反应条件:1.1 Reagents: Tert-Butyl Hydroperoxide Catalysts: Titanium (Superoxide) Solvents: Toluene; 25 °C; 6 - 10 H,80 °C
  标题:Novel Single-Step Esterification Of Aldehydes Using A Heterogeneous Catalyst
  参考文献:World Intellectual Property Organization]
  
  500-22-1 + 100-51-6 = 94-44-0
  反应条件:1.1 Reagents: Potassium Acetate,Trichloroacetonitrile Catalysts: 5H-Pyrrolo[2,1-C]-1,2,4-Triazolium,6,7-Dihydro-2-(2,4,6-Trimethylphenyl)-,Tetr... Solvents: Tert-Butyl Methyl Ether; 32 H,Rt
  标题:Carbene-Catalyzed Oxidative Acylation Promoted By An Unprecedented Oxidant Ccl3Cn
  作者:Wu,Zijun; Jiang,Di; Wang,Jian
  参考文献:Organic Chemistry Frontiers 日期:2019 卷标:6(5) 页码:688-693]
  
  59-67-6 + 37181-39-8 + 58086-64-9 = 94-44-0
  反应条件:1.1 Reagents: Triethylamine Solvents: Dimethylformamide; 1 D,83 °C
  标题:2-Benzyloxy-1-Methylpyridinium Trifluoromethanesulfonate
  作者:Dudley,Gregory B.
  参考文献:E-Eros Encyclopedia Of Reagents For Organic Synthesis 日期:2008 卷标:1 页码:1-2]
  
  100-51-6 + 100-54-9 = 94-44-0
  反应条件:1.1 Reagents: Water Catalysts: Ceria; 24 H,160 °C
  标题:Ceo2-Catalyzed One-Pot Selective Synthesis Of Esters From Nitriles And Alcohols
  作者:Tamura,Masazumi; Tonomura,Takuya; Shimizu,Ken-Ichi; Satsuma,Atsushi
  参考文献:Green Chemistry 日期:2012 卷标:14(4) 页码:984-991]
  
  100-51-6 + 93-60-7 = 94-44-0
  反应条件:1.1 Catalysts: Trioctylphosphine,Lanthanum Nitrate Hexahydrate Solvents: Dimethyl Carbonate; 1 - 2 Min,Rt; Rt -> 110 °C; 1 H,110 °C; 110 °C -> Rt1.2 Solvents: Hexane; Rt -> 90 °C; 6 H,90 °C; 90 °C -> Rt1.3 Reagents: Water; 5 Min,Rt
  标题:Preparation Of Esters By Transesterification Using Lanthanum Nitrate And Phosphines Or Phosphonium Quaternary Ammonium Alkyl Carbonates
  参考文献:Japan]
  
  100-51-6 + 93-60-7 = 94-44-0
  反应条件:1.1 Catalysts: 1,3-Dicyclohexyl-1,3-Dihydro-2H-Imidazol-2-Ylidene Solvents: Tetrahydrofuran; 15 Min,Rt
  标题:Efficient Transesterification/acylation Reactions Mediated By N-Heterocyclic Carbene Catalysts
  作者:Grasa,Gabriela A.; Gueveli,Tatyana; Singh,Rohit; Nolan,Steven P.
  参考文献:Journal Of Organic Chemistry 日期:2003 卷标:68(7) 页码:2812-2819]
  
  54-86-4 = 94-44-0
  反应条件:1.1 Solvents: Dimethyl Sulfoxide,1,3-Dibutylimidazolium Bromide; 12 Min,30 °C
  标题:A Rapid And Facile Esterification Of Na-Carboxylates With Alkyl Halides Promoted By The Synergy Of The Combined Use Of Dmso And An Ionic Liquid Under Ambient Conditions
  作者:Dighe,Satish N.; Bhattad,Ravindra V.; Kulkarni,Raghunath R.; Jain,Kishor S.; Srinivasan,Kumar V.
  参考文献:Synthetic Communications 日期:2010 卷标:40(23) 页码:3522-3527]
  
  54-86-4 + 100-51-6 = 94-44-0
  反应条件:1.1 Reagents: Triethylamine,1-(P-Toluenesulfonyl)Imidazole Catalysts: Tetrabutylammonium Iodide Solvents: Dimethylformamide; 3 H,Reflux
  标题:A Simple Procedure For The Esterification Of Alcohols With Sodium Carboxylate Salts Using 1-Tosylimidazole (Tsim)
  作者:Soltani Rad,Mohammad Navid; Behrouz,Somayeh; Faghihi,Mohammad Ali; Khalafi-Nezhad,Ali
  参考文献:Tetrahedron Letters 日期:2008 卷标:49(7) 页码:1115-1120]
  
  98-98-6 + 31139-36-3 = 94-44-0
  反应条件:1.1 Catalysts: Magnesium Perchlorate Solvents: Nitromethane; Overnight,40 °C
  标题:Lewis Acids As Highly Efficient Catalysts For The Decarboxylative Esterification Of Carboxylic Acids With Dialkyl Dicarbonates
  作者:Goossen,L.; Doehring,A.
  参考文献:Advanced Synthesis & Catalysis 日期:2003 卷标:345(8) 页码:943-947]
  
  500-22-1 = 94-44-0
  反应条件:1.1 Reagents: Tert-Butyl Hydroperoxide Catalysts: Titanium Superoxide (Ti(O2)2) Solvents: Decane; Rt; 6 H,80 °C
  标题:Titanium Superoxide - A Stable Recyclable Heterogeneous Catalyst For Oxidative Esterification Of Aldehydes With Alkylarenes Or Alcohols Using Tbhp As An Oxidant
  作者:Dey,Soumen; Gadakh,Sunita K.; Sudalai,A.
  参考文献:Organic & Biomolecular Chemistry 日期:2015 卷标:13(43) 页码:10631-10640]
  
  100-51-6 + 59-67-6 = 94-44-0
  反应条件:1.1 Catalysts: Oxobis(2,4-Pentanedionato-Ko2,Ko4)Titanium Solvents: Toluene; 2 Min,Rt -> 160 °C; 1 H,160 °C
  标题:Titanium-Catalyzed Esterification And Transesterification Reactions Facilitated Using Microwave Heating
  作者:Devine,William G.; Leadbeater,Nicholas E.; Jacob,Linda A.
  参考文献:Future Medicinal Chemistry 日期:2010 卷标:2(2) 页码:225-230]
  
  59-67-6 = 94-44-0
  反应条件:1.1 Reagents: Cesium Carbonate Solvents: N-Methyl-2-Pyrrolidone1.2 Reagents: Trifluoroacetic Acid Solvents: Dichloromethane
  标题:High-Speed Couplings And Cleavages In Microwave-Heated,Solid-Phase Reactions At High Temperatures
  作者:Stadler,Alexander; Kappe,C. Oliver
  参考文献:European Journal Of Organic Chemistry 日期:2001 卷标:(5) 页码:919-925]
  
  1345837-77-5 = 94-44-0
  反应条件:1.1 Reagents: Triethylsilane Catalysts: Palladium Solvents: Tetrahydrofuran; 0 °C; 1 H,0 °C; 4 H,Rt
  标题:A Method For The Reductive Scission Of Heterocyclic Thioethers
  作者:Graham,Thomas H.; Liu,Wensheng; Shen,Dong-Ming
  参考文献:Organic Letters 日期:2011 卷标:13(23) 页码:6232-6235

海关参考信息

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  2912110000-甲醛
  2915110000-甲酸
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