CAS: 96631-87-7; 1H-Indole-7-Carbonitrile

• 英文名称1H-Indole-7-Carbonitrile
• 中文名称7-氰基吲哚
• IUPAC名称1H-indole-7-carbonitrile
• 其它别名Indole-7-Nitrile; 7-Cyano-1H-Indole; 1H-Indole-7-Carbonitrile; 7-Cyanoindole; Ntuhbylzrbvhrs-Uhfffaoysa-N; 7-Cyanoindole, Aldrichcpr
• CAS编号96631-87-7
• MFCD编号:MFCD00800653
• EINECS号:689-988-8
• 分子式:C9H6N2
• 分子量:142.16
• 产品CID: 2018264
• 产品分类有机原料→分子砌块→芳杂环类化合物→吲哚类化合物

• 相似结构搜索
• 产品信息参考;;
• InChIKey: NTUHBYLZRBVHRS-UHFFFAOYSA-N
• InChI=1S/C9H6N2/c10-6-8-3-1-2-7-4-5-11-9(7)8/h1-5,11H…
• 计算化学: 氢键受体数1.0氢键供体数1可旋转键数0

物理性质

• 熔点95-96 °C
• 沸点350.0±15.0 °C at 760 mmHg
• 闪点121.9±5.6 °C
• 密度1.2±0.1 g/cm3
• pKa:14.61±0.30(预测)
• PSA:39.58
• LogP:2.03958
• 折射率1.675
• 蒸汽压0.0±0.8 mmHg at 25°C
• 溶解性Chloroform (Sparingly), Methanol (Slightly)
• 外观形态白色至淡黄色固体
• 储存条件2-8°C(避光保存)
• 产品应用该化合物用于合成作为抗芬甲醚制剂的三硝基苯衍生物.

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)
  急性毒性 类别4(吸入)
  急性毒性 类别4(经皮)
  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2A
• 警示词Warning(警告)
• 危险描述H302 |吞咽有害.
  H332 |吸入有害.
  H312 |皮肤接触有害.
  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P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
• 危险等级IRRITANT
• UN编号3439
• 危险品标志Xn
• 安全声明22-36/37/39
• 危险类别码20/21/22-22

欧盟法规

上下游产品

合成工艺路线路线简述

• 13943-58-3 + 53924-05-3 = 96631-87-7
  反应条件:1.1 Reagents: Potassium Acetate Catalysts: X-Phos,(Sp-4-3)-[2′-(Amino-Kn)[1,1′-Biphenyl]-2-Yl-Kc][dicyclohexyl[2′,4′,6′-Tris(1-Met... Solvents: 1,4-Dioxane,Water; 1 H,100 °C
  标题:A General,Practical Palladium-Catalyzed Cyanation Of (Hetero)Aryl Chlorides And Bromides
  作者:Senecal,Todd D.; Shu,Wei; Buchwald,Stephen L.
  参考文献:Angewandte Chemie 日期:2013 卷标:52(38) 页码:10035-10039]
  
  115661-82-0 = 96631-87-7
  反应条件:1.1 Reagents: Sodium Tert-Butoxide,Oxygen Solvents: Dimethyl Sulfoxide; 5 Min,1 Atm; 4 - 18 H,60 °C; 60 °C -> Rt
  标题:Dmso/t-Buona/o2-Mediated Aerobic Dehydrogenation Of Saturated N-Heterocycles
  作者:Yang,Ruchun; Yue,Shusheng; Tan,Wei; Xie,Yongfa; Cai,Hu
  参考文献:Journal Of Organic Chemistry 日期:2020 卷标:85(11) 页码:7501-7509]
  
  51417-51-7 = 96631-87-7
  反应条件:1.1 Solvents: Dimethylformamide; Overnight,Rt -> 150 °C1.2 Reagents: Ethylenediamine Solvents: Water
  标题:Preparation Of Pyrimidine Derivatives As Ikk-2 Inhibitors
  参考文献:World Intellectual Property Organization]
  
  51417-51-7 = 96631-87-7
  反应条件:1.1 Solvents: N-Methyl-2-Pyrrolidone; Rt -> 200 °C; 2.5 H,200 °C
  标题:Preparation Of N-(2-Arylethyl)Benzylamines As Antagonists Of The 5-Ht6 Receptor
  参考文献:World Intellectual Property Organization]
  
  = 96631-87-7 [标题:Reaction Conditions
  标题:Process For The Production Of 7-Acylindoles Via Sequential Cyanation Of Indoline,Dehydrogenation,And Acylation
  参考文献:United States]
  
  96631-85-5 = 96631-87-7 + 96631-88-8 + 96631-86-6
  反应条件:1.1 Reagents: Hydrogen Catalysts: Palladium Solvents: Tetrahydrofuran
  标题:Some Observations On The Formation Of 1-Hydroxyindoles In The Leimgruber-Batcho Indole Synthesis
  作者:Clark,Robin D.; Repke,David B.
  参考文献:Journal Of Heterocyclic Chemistry 日期:1985 卷标:22(1) 页码:121-5]
  
  51417-51-7 = 96631-87-7
  反应条件:1.1 Catalysts: Tetrakis(Triphenylphosphine)Palladium Solvents: Dimethylformamide; 15 Min,170 °C
  标题:Bicyclic Nitrogen Compounds As Modulators Of Ghrelin Receptor And Their Preparation,Pharmaceutical Compositions And Use In The Treatment Of Diseases
  参考文献:World Intellectual Property Organization]
  
  51417-51-7 + 75-12-7 = 96631-87-7
  反应条件:1.1 Reagents: Zinc Oxide (Zno) Catalysts: 2,2′-Bipyridine,Bis(Acetylacetonato)Nickel,Aluminum Chloride Solvents: 1,2-Dimethoxyethane; 12 H,140 °C
  标题:Preparation Method Of Aromatic Nitrile By Using Formamide As Cyano Group Source
  参考文献:China]
  
  51417-51-7 + 75-12-7 = 96631-87-7
  反应条件:1.1 Reagents: Zinc Oxide (Zno),Oxygen Catalysts: 2,2′-Bipyridine,Bis(Acetylacetonato)Nickel,Aluminum Chloride Solvents: 1,2-Dimethoxyethane; 12 H,145 °C
  标题:Ni-Mediated Generation Of "Cn" Unit From Formamide And Its Catalysis In The Cyanation Reactions
  作者:Yang,Luo; Liu,Yu-Ting; Park,Yoonsu; Park,Sung-Woo; Chang,Sukbok
  参考文献:Acs Catalysis 日期:2019 卷标:9(4) 页码:3360-3365]
  
  876724-61-7 = 96631-87-7
  反应条件:1.1 Reagents: 2-Chloro-1-Methylpyridinium Iodide Solvents: Tetrahydrofuran; 10 Min,Rt1.2 Reagents: Triethylamine; Rt; 2 H,Rt; Rt -> 50 °C; 2.5 H,50 °C
  标题:Preparation Of Indoles Containing An Oxadiazole Moiety As Therapeutic Sphingosine 1-Phosphate (S1P) Agonists
  参考文献:World Intellectual Property Organization]
  
  = 96631-87-7 [标题:Reaction Conditions
  标题:Anticancer Indole Derivative,Synthesis Method And Use Thereof
  参考文献:China]
  
  = 96631-87-7 [标题:Reaction Conditions
  标题:Preparation Of Cyanoindoles From Haloindoles
  参考文献:Japan]
  
  1259448-50-4 = 96631-87-7 + 15861-36-6
  反应条件:1.1 Reagents: Cesium Fluoride Solvents: Acetonitrile; 14 H,50 °C
  标题:Indolyne Experimental And Computational Studies: Synthetic Applications And Origins Of Selectivities Of Nucleophilic Additions
  作者:Im,G.-Yoon J.; Bronner,Sarah M.; Goetz,Adam E.; Paton,Robert S.; Cheong,Paul H.-Y.; Et Al
  参考文献:Journal Of The American Chemical Society 日期:2010 卷标:132(50) 页码:17933-17944

海关参考信息

• 2902300000-甲苯
  2926909090-其他腈基化合物
• 💡 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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