CAS: 931-54-4; Isocyanobenzene

• 英文名称Isocyanobenzene
• 中文名称异氰基苯
• IUPAC名称isocyanobenzene
• 其它别名Phenylisocyanide; Phenyl Isonitrile; Phenyl Carbylamine; Isocyanobenzene; 1-Isocyanobenzene; Benzoisonitrile; Benzene, Isocyano-; Phenyl Isocyanide (1-Isocyanobenzene)
• CAS编号931-54-4
• MFCD编号:MFCD05148520
• EINECS号:213-239-2
• FDA UNII编号:DS3UDW47UG
• 分子式:C7H5N
• 分子量:103.12
• 产品CID: 1970136
• 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: RCIBIGQXGCBBCT-UHFFFAOYSA-N
• InChI=1S/C7H5N/c1-8-7-5-3-2-4-6-7/h2-6H…
• 计算化学: 氢键受体数1.0氢键供体数0.0可旋转键数0.0

相似化合物

物理性质

• 沸点165-166 °C ( lit.)
• 闪点°C
• 密度1.0248 (粗估)
• PSA:0.0
• LogP:1.4681
• 折射率1.6760 (估算)
• 蒸汽压2.40 mmHg
• 溶解性Chloroform (Soluble), Methanol (Slightly)
• 外观形态极深红色至黑色油状物至稠油状物
• 储存条件2-8°C, stored under nitrogen

MSDS等安全信息

• GHS象形图
• GHS符号GHS06;
  注释: Skull and crossbones
• 危险类别急性毒性 类别3(吸入)
  急性毒性 类别3(经皮)
  急性毒性 类别3(经口)
• 警示词Danger(危险)
• 危险描述H331 |吸入会中毒.
  H311 |皮肤接触会中毒.
  H301 |吞咽会中毒.
• 防范说明P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P361-P403+P233-P405-P501
• 危险等级6.1
• UN编号2810.0
• 危险品标志T+
• 包装等级Ⅲ
• 安全声明26-36/37/39
• 危险类别码20/21/22

欧盟法规

合成工艺路线路线简述

• 103-70-8 = 931-54-4
  反应条件:1.1 Reagents: Triethylamine,Phosphorus Oxychloride Solvents: Dichloromethane; 30 Min,0 °C; 1 H,Rt; 0 °C1.2 Reagents: Sodium Bicarbonate Solvents: Water
  标题:Selective Gold-Catalyzed Synthesis Of Cyanamides And 1-Substituted 1H-Tetrazol-5-Amines From Isocyanides
  作者:Skoch,Karel; Cisarova,Ivana; Stepnicka,Petr
  参考文献:Chemistry - A European Journal 日期:2018 卷标:24(52) 页码:13788-13791]
  
  103-72-0 = 931-54-4
  反应条件:1.1 Reagents: Samarium Iodide (Smi2) Solvents: Tetrahydrofuran,Hexamethylphosphoramide
  标题:Reductions With Samarium(Ii) Iodide
  作者:Molander,Gary A.
  参考文献:Organic Reactions (Hoboken 日期:1994 卷标:46]
  
  103-72-0 = 931-54-4
  反应条件:1.1 Reagents: Samarium Iodide (Smi2) Solvents: Tetrahydrofuran,Hexamethylphosphoramide
  标题:Reactions Of Rnco And Rncs Promoted By Smi2
  作者:Liu,Yunshan; Bei,Meizhi
  参考文献:Youji Huaxue 日期:1994 卷标:14(1) 页码:34-8]
  
  103-72-0 = 931-54-4
  反应条件:1.1 Reagents: Samarium Iodide (Smi2) Solvents: Tetrahydrofuran,Hexamethylphosphoramide
  标题:Preparation Of Isonitriles From Isothiocyanates
  参考文献:Japan]
  
  103-72-0 = 931-54-4
  反应条件:1.1 Reagents: Samarium Iodide (Smi2) Solvents: Tetrahydrofuran,Hexamethylphosphoramide
  标题:Samarium Diiodide Promoted Coupling Reaction Of Isocyanates To Oxamides
  作者:Liu,Yunshan; Bei,Meizhi; Zhou,Zhihua; Takaki,Ken; Fujiwara,Yuzo
  参考文献:Chemistry Letters 日期:1992 卷标:(7) 页码:1143-4]
  
  = 931-54-4
  反应条件:1.1 0 °C; Overnight,0 °C -> Reflux1.2 Reagents: Triethylamine,Phosphorus Oxychloride Solvents: Dichloromethane; 20 Min,Rt; 1 H,0 °C; 2 H,Rt
  标题:Highly Stereoselective Ugi/pictet-Spengler Sequence
  作者:Zhang,Bidong; Kurpiewska,Katarzyna; Doemling,Alexander
  参考文献:Journal Of Organic Chemistry 日期:2022 卷标:87(11) 页码:7085-7096]
  
  103-70-8 = 931-54-4
  反应条件:1.1 Reagents: Triethylamine,Phosphorus Oxychloride Solvents: Tetrahydrofuran; 1 H,0 °C1.2 Reagents: Sodium Carbonate Solvents: Water; 0 °C
  标题:Preparation Of Imidazo[1,2-A]Pyrazine And Imidazo[1,2-A]Pyridine Based Tyrosyl-Dna Phosphodiesterase 1 (Tpd1) Inhibitors
  参考文献:World Intellectual Property Organization]
  
  = 931-54-4
  反应条件:1.1 Reagents: Acetic Anhydride; 2 H,55 °C1.2 0 °C; 2 H,25 °C1.3 Reagents: Triethylamine,Phosphorus Oxychloride Solvents: Tetrahydrofuran; 0 °C; 2 H,0 °C1.4 Reagents: Water; 0 °C
  标题:Synthesis Of Imides,Imidates,Amidines,And Amides By Intercepting The Aryne-Isocyanide Adduct With Weak Nucleophiles
  作者:Ghorai,Sourav; Lee,Daesung
  参考文献:Organic Letters 日期:2019 卷标:21(18) 页码:7390-7393]
  
  103-70-8 = 931-54-4
  反应条件:1.1 Reagents: Diisopropylethylamine,Phosphorus Oxychloride Solvents: Toluene; 6 Min,Rt1.2 Solvents: Water; 0.6 Min,Rt
  标题:Odorless Isocyanide Chemistry: An Integrated Microfluidic System For A Multistep Reaction Sequence
  作者:Sharma,Siddharth; Maurya,Ram Awatar; Min,Kyoung-Ik; Jeong,Guan-Young; Kim,Dong-Pyo
  参考文献:Angewandte Chemie 日期:2013 卷标:52(29) 页码:7564-7568]
  
  = 931-54-4
  反应条件:1.1 Reagents: Triphenylphosphine
  标题:Isonitriles
  参考文献:Germany]
  
  103-70-8 = 931-54-4
  反应条件:1.1 Reagents: Triethylamine Catalysts: 1,3-Benzenedisulfonyl Dichloride Solvents: Dichloromethane; 3 H,110 °C1.2 Reagents: Water; Cooled
  标题:A General Simple Methodology For Synthesis Of Isonitriles Using Benzene-1,3-Disulfonyl Dichloride
  作者:Ghorbani-Vaghei,Ramin; Amiri,Mostafa; Veisi,Hojat
  参考文献:Letters In Organic Chemistry 日期:2013 卷标:10(1) 页码:37-41]
  
  = 931-54-4
  反应条件:1.1 Reagents: Lithium Perchlorate Solvents: Dimethylformamide
  标题:Electrochemical Generation Of Alkyl And Aryl Isocyanides
  作者:Guirado,Antonio; Zapata,Andres; Gomez,Jesus L.; Trabalon,Luis; Galvez,Jesus
  参考文献:Tetrahedron 日期:1999 卷标:55(31) 页码:9631-9640]
  
  103-70-8 = 931-54-4
  反应条件:1.1 Reagents: Ethanaminium,N,N-Diethyl-N-[[(Methoxycarbonyl)Amino]Sulfonyl]-,Inner Salt Solvents: Dichloromethane
  标题:Dehydration Of Formamides Using The Burgess Reagent: A New Route To Isocyanides
  作者:Creedon,Siobhan M.; Crowley,H. Kevin; Mccarthy,Daniel G.
  参考文献:Journal Of The Chemical Society 日期:1998 卷标:(6) 页码:1015-1018]
  
  = 931-54-4
  反应条件:1.1 Reagents: Lithium Perchlorate Solvents: Dimethylformamide
  标题:Electrochemical Reduction Of Carbonimidoyl Dichlorides. A New Method For The Preparation Of Isocyanides
  作者:Guirado,Antonio; Zapata,Andres; Fenor,Manuel
  参考文献:Tetrahedron Letters 日期:1992 卷标:33(33) 页码:4779-82]
  
  103-70-8 = 931-54-4
  反应条件:1.1 Reagents: Cyanuric Chloride,Triethylamine Solvents: Ethanol,Dichloromethane; 0 °C; 3 Min,50 °C; 100 °C -> Rt; 1 Min,Rt
  标题:Microwave-Assisted Synthesis Of Isonitriles: A General Simple Methodology
  作者:Porcheddu,Andrea; Giacomelli,Giampaolo; Salaris,Margherita
  参考文献:Journal Of Organic Chemistry 日期:2005 卷标:70(6) 页码:2361-2363]
  
  103-70-8 = 931-54-4
  反应条件:1.1 Reagents: Triethylamine,Phosphorus Oxychloride Solvents: Chloroform; 20 Min,100 Psi,25 °C
  标题:Isocyanide Chemistry Enabled By Continuous Flow Technology
  作者:Cerra,Bruno; Blondeau,Cecile; Cannalire,Rolando; Giustignano,Mariateresa; Shandiz,Shiva Tali; Et Al
  参考文献:Chemrxiv 日期:2022 卷标:1 页码:1-5]
  
  103-72-0 = 931-54-4
  反应条件:1.1 Reagents: Samarium Iodide (Smi2) Solvents: Tetrahydrofuran,Hexamethylphosphoramide
  标题:Reduction Of Heterocumulenes Promoted By Low-Valent Lanthanoids
  作者:Makioka,Yoshikazu; Liu,Yunshan; Bei,Beizhi; Zhou,Zhihua; Shindo,Takaaki; Et Al
  参考文献:Nippon Kagaku Kaishi 日期:1993 卷标:(5) 页码:475-81]
  
  = 931-54-4
  反应条件:1.1 Reagents: Acetic Anhydride; 2 H,55 °C; 55 °C -> 0 °C1.2 0 °C; 2 H,25 °C1.3 Reagents: Triethylamine,Phosphorus Oxychloride Solvents: Tetrahydrofuran; 0 °C; 0 °C; 2 H,0 °C1.4 Reagents: Water
  标题:Silver-Catalyzed Selective Multicomponent Coupling Reactions Of Arynes With Nitriles And Isonitriles
  作者:Ghorai,Sourav; Lin,Yongjia; Xia,Yuanzhi; Wink,Donald J.; Lee,Daesung
  参考文献:Organic Letters 日期:2020 卷标:22(2) 页码:642-647]
  
  103-70-8 = 931-54-4
  反应条件:1.1 Reagents: Triethylamine,Phosphorus Oxychloride Solvents: Tetrahydrofuran; < 0 °C; < 0 °C; 3 H,< 0 °C; 1 H,< 0 °C -> Rt
  标题:4-Phenoxyquinoline-Triazole-Amide Compounds As C-Met Kinase Inhibitors And Their Preparation,Pharmaceutical Compositions And Use In The Treatment Of Cancer
  参考文献:China]
  
  103-70-8 = 931-54-4
  反应条件:1.1 Reagents: Triethylamine,Phosphorus Oxychloride Solvents: Dichloromethane; 0 °C; 1 H,0 °C1.2 Reagents: Sodium Carbonate Solvents: Water; 1 H,Rt
  标题:Palladium-Catalyzed Direct Coupling Of 2-Vinylanilines And Isocyanides: An Efficient Synthesis Of 2-Aminoquinolines
  作者:Wang,Lijie; Ferguson,Jamie; Zeng,Fanlong
  参考文献:Organic & Biomolecular Chemistry 日期:2015 卷标:13(47) 页码:11486-11491

专利信息

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