CAS: 93413-76-4; 2-(1-Hydroxycyclohexyl)-2-(4-Methoxyphenyl)Acetonitrile

• 英文名称2-(1-Hydroxycyclohexyl)-2-(4-Methoxyphenyl)Acetonitrile
• 中文名称2-(1-羟基环己基)-2-(4-甲氧基苯基)乙腈
• IUPAC名称2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)acetonitrile
• 其它别名1-(羟基环已基)-(4-甲氧基苯基)乙腈; 1-[cyano-(P-Methoxyphenyl)Methyl]Cyclohexanol
• CAS编号93413-76-4
• MFCD编号:MFCD06658142
• EINECS号:618-945-8
• 分子式:C15H19NO2
• 分子量:245.32
• 产品CID: 1973412
• 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: ASYJSBPNAIDUHX-UHFFFAOYNA-N
• InChI=1/C15H19NO2/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h5-8,14,17H,2-4,9-10H2,1H3…
• 计算化学: 氢键受体数3.0氢键供体数1.0可旋转键数3.0

物理性质

• 熔点121-123 °C
• 沸点410.1±25.0 °C at 760 mmHg
• 闪点201.849 °C
• 密度1.142 g/cm3
• pKa:13.80±0.20(预测)
• PSA:53.25
• LogP:2.99758
• 折射率1.561
• 蒸汽压0 mmHg at 25 °C
• 溶解性Soluble In Methanol
• 外观形态白色至几乎白色粉末至晶体
• 储存条件密封干燥,2-8°C

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)
  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H332 |吸入有害.
  H312 |皮肤接触有害.
  H302 |吞咽有害.
  H315 |造成皮肤刺激.
  H319 |造成严重眼刺激.
• 防范说明P264-P280-P302+P352-P362+P364
• 危险品标志Xi

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 2-(1-Hydroxycyclohexyl)-2-(4-Methoxyphenyl)Acetonitrile 主要起始原料 Cyclohexanone
• 104-47-2 = 93413-76-4
  反应条件:1.1 Solvents: 1-Butanol; 5 Min,-5 - 0 °C1.2 Catalysts: Potassium Hydroxide Solvents: Water; 1.5 H,-5 - 0 °C1.3 Reagents: Acetic Acid; Ph 6 - 7,-5 - 0 °C
  标题:A Process For The Preparation Of [cyano(Methoxyphenyl)Methyl]Cyclohexanol
  参考文献:India]
  
  104-47-2 = 93413-76-4
  反应条件:1.1 Catalysts: Sodium Hydroxide,Tetrabutylammonium Hydrogen Sulfate Solvents: Water
  标题:Process For The Preparation Of 1-[cyano(Aryl)Methyl]Cyclohexanols By The Aldol Condensation Of Phenylacetonitriles With Cyclohexanone
  参考文献:United States]
  
  104-47-2 = 93413-76-4
  反应条件:1.1 Reagents: Sodium Hydroxide; 1 H,25 - 30 °C; 30 °C -> 10 °C1.2 Solvents: Methanol; 0 - 10 °C; 50 - 60 Min,0 - 10 °C; 6 H,0 - 10 °C
  标题:Process For The Preparation Of An Intermediate For Venlafaxine
  参考文献:India]
  
  104-47-2 = 93413-76-4
  反应条件:1.1 Reagents: Sodium Hydroxide,Tetrabutylammonium Bromide Solvents: Methanol,Water; 15 H,25 - 30 °C
  标题:Simple And An Efficient Method For The Synthesis Of 1-[2-Dimethylamino-1-(4-Methoxyphenyl)-Ethyl]-Cyclohexanol Hydrochloride: (+/-) Venlafaxine Racemic Mixtures
  作者:Basappa; Kavitha,C. V.; Rangappa,K. S.
  参考文献:Bioorganic & Medicinal Chemistry Letters 日期:2004 卷标:14(12) 页码:3279-3281]
  
  104-47-2 = 93413-76-4
  反应条件:1.1 Catalysts: Tetrabutylammonium Chloride,Sodium Hydroxide Solvents: Water
  标题:Process For The Preparation Of Substituted Phenylacetonitriles Via The Aldol Reaction Of Cyclohexanone With Phenylacetonitriles In The Presence Of A Base
  参考文献:World Intellectual Property Organization]
  
  104-47-2 = 93413-76-4
  反应条件:1.1 Reagents: Sodium Hydroxide Catalysts: Polyethylene Glycol Solvents: Water; Rt; 5 H,50 °C
  标题:Green Method For Industrially Producing Venlafaxine Hydrochloride
  参考文献:China]
  
  104-47-2 = 93413-76-4
  反应条件:1.1 Reagents: Sodium Hydroxide Catalysts: Tetrabutylammonium Bromide Solvents: Water; Rt -> 15 °C; 30 Min,15 - 18 °C1.2 30 Min,15 - 18 °C; 3 H,15 - 18 °C
  标题:Process And Phase-Transfer Catalysts For The Electrophilic Condensation Of Substituted Phenylacetonitriles With Cyclic Ketones To Give Substituted Phenylhydroxynitriles
  参考文献:World Intellectual Property Organization]
  
  104-47-2 = 93413-76-4
  反应条件:1.1 Catalysts: Zinc Nitrate,Aluminum Nitrate Nonahydrate,Lithium Fluoride Solvents: Pyridine; Rt; 30 Min,Rt; Rt -> 60 °C; 2 H,60 °C
  标题:Preparation Method Of Pharmaceutical Intermediate Of Desmethylvenlafaxine Or Venlafaxine Under Catalysis Of Hydrotalcite Material
  参考文献:China]
  
  104-47-2 = 93413-76-4
  反应条件:1.1 Reagents: Sodium Hydroxide Catalysts: Tetrabutylammonium Bromide Solvents: Water; Rt -> 15 °C; 30 Min,15 °C1.2 30 Min,15 °C; 4 H,15 °C
  标题:Improved Synthesis Of 1-[2-Amino-1-(4-Methoxyphenyl)-Ethyl]-Cyclohexanol
  作者:Chen,Wei; Pan,Yi; Tao,Yong
  参考文献:Jingxi Huagong Zhongjianti 日期:2009 卷标:39(3) 页码:45-46]
  
  104-47-2 = 93413-76-4
  反应条件:1.1 Reagents: Sodium Hydroxide Solvents: Methanol; -5 - 0 °C; 2 - 4 H,-5 - 0 °C
  标题:An Improved Process For The Preparation Of Venlafaxine
  参考文献:India]
  
  104-47-2 = 93413-76-4
  反应条件:1.1 Reagents: Sodium Hydroxide Catalysts: Tetrabutylammonium Hydrogen Sulfate Solvents: Methanol,Water; 0 °C; 6 H,25 - 30 °C
  标题:Synthesis And Crystal Structure Of 1-(Cyano-(4-Methoxyphenyl)Methyl)Cyclohexyl Acetate
  作者:Mantelingu,K.; Kavitha,C. V.; Rangappa,K. S.; Naveen,S.; Sridhar,M. A.; Et Al
  参考文献:Molecular Crystals And Liquid Crystals 日期:2007 卷标:469 页码:121-129]
  
  104-47-2 = 93413-76-4
  反应条件:1.1 Catalysts: Sodium Hydroxide,Tetrabutylammonium Hydrogen Sulfate Solvents: Water; Rt -> 0 °C; 15 °C1.2 10 Min,< 15 °C1.3 Solvents: Water; 2 H
  标题:Process For The Preparation Of 2-(1-Hydroxycyclohexyl)-2-Phenylacetonitriles From Cyclohexanone And The Nucleophilic Addition Of Phenylacetonitriles In The Presence Of Base And Phase-Transfer Catalysts
  参考文献:India]
  
  104-47-2 = 93413-76-4
  反应条件:1.1 Reagents: Sodium Hydroxide Catalysts: Tetrabutylammonium Hydrogen Sulfate Solvents: Water; 30 Min,0 °C1.2 0 °C; 0 °C -> 15 °C; 1 H,15 °C1.3 Solvents: Water; 1 H,Rt1.4 Solvents: Water; Neutralized,Rt
  标题:An Efficient And Green Protocol For The Preparation Of Cycloalkanols: A Practical Synthesis Of Venlafaxine
  作者:Chavan,Subhash P.; Khobragade,Dushant A.; Kamat,Subhash K.; Sivadasan,Latha; Balakrishnan,Kamalam; Et Al
  参考文献:Tetrahedron Letters 日期:2004 卷标:45(39) 页码:7291-7295]
  
  104-47-2 = 93413-76-4
  反应条件:1.1 Reagents: Sodium Hydroxide Catalysts: Tetrabutylammonium Bromide Solvents: Methanol,Water; 15 H,Rt
  标题:Preparation Of Oxo-Aza-Spiro Undecane Derivatives As Modulators Of Jak-Stat Pathway For The Treatment Of Diseases
  参考文献:United States]
  
  104-47-2 = 93413-76-4
  反应条件:1.1 Reagents: Sodium Hydroxide,Tetrabutylammonium Bromide Solvents: Methanol,Water; 15 H,Rt
  标题:Screening Of Quinoline,1,3-Benzoxazine,And 1,3-Oxazine-Based Small Molecules Against Isolated Methionyl-Trna Synthetase And A549 And Hct116 Cancer Cells Including An In Silico Binding Mode Analysis
  作者:Bharathkumar,Hanumantharayappa; Mohan,Chakrabhavi Dhananjaya; Rangappa,Shobith; Kang,Taehee; Keerthy,H. K.; Et Al
  参考文献:Organic & Biomolecular Chemistry 日期:2015 卷标:13(36) 页码:9381-9387]
  
  104-47-2 = 93413-76-4
  反应条件:1.1 Reagents: Sodium Methoxide Solvents: Methanol; 30 Min,0 - 3 °C; 3 °C -> -5 °C1.2 3.5 H,-6 - -5 °C
  标题:Synthesis Of Venlafaxine Hydrochloride
  作者:Lu,Xiao-Yi; Wu,Wen-Liang; Zhang,Qi-Ming; Dong,Dao-Min
  参考文献:Zhejiang Huagong 日期:2011 卷标:42(5) 页码:9-11]
  
  104-47-2 = 93413-76-4
  反应条件:1.1 Rt -> 16 °C1.2 Reagents: Sodium Hydroxide Solvents: Water; 1.5 H,16 °C
  标题:Method Of Preparation Of α-(1-Hydroxycyclhexyl)-α-(4-Methoxyphenyl)Acetonitrile
  参考文献:Italy]
  
  104-47-2 = 93413-76-4
  反应条件:1.1 Reagents: Sodium Methoxide Catalysts: Tetrabutylammonium Bromide; 15 H,25 - 30 °C
  标题:Synthesis And Molecular Structure Analysis Of Venlafaxine Intermediate And Its Analog
  作者:Kavitha,C. V.; Lakshmi,S.; Basappa; Mantelingu,K.; Sridhar,M. A.; Et Al
  参考文献:Journal Of Chemical Crystallography 日期:2005 卷标:35(12) 页码:957-963]
  
  104-47-2 = 93413-76-4
  反应条件:1.1 Reagents: Potassium Tert-Butoxide Solvents: Methanol; Rt -> -2 °C; -2 °C; 2 - 3 H,-2 - 2 °C; 6 H,-2 - 2 °C
  标题:Process For Preparation Of Substituted Aryl Acetonitrile Derivatives
  参考文献:India]
  
  104-47-2 = 93413-76-4
  反应条件:1.1 Reagents: Sodium Hydroxide Catalysts: Tetrabutylammonium Bromide Solvents: Water; Rt -> 0 °C; 1 H,0 - 5 °C1.2 15 - 20 °C; 3 - 4 H,20 °C
  标题:Preparation Of Venlafaxine From 4-Methoxyphenylacetonitrile
  参考文献:China

海关参考信息

• 2902600000-乙苯
  2902700000-异丙基苯
  2905122000-异丙醇
  2905143000-叔丁醇
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