CAS: 95-16-9; Benzo[d]Thiazole

• 英文名称Benzo[d]Thiazole
• 中文名称苯并噻唑
• IUPAC名称benzo[d]thiazole
• 其它别名1-Thia-3-azaindene; Benzo[d]thiazole; Benzosulfonazole; Vangard BT
• CAS编号95-16-9
• MFCD编号:MFCD00005775
• EINECS号:202-396-2
• FDA UNII编号:G5BW2593EP
• 分子式:C7H5NS
• 分子量:135.18
• 产品CID: 2003966
• 产品分类有机原料→分子砌块→芳杂环类化合物→苯并噻唑类化合物

• 相似结构搜索
• 产品信息参考
• InChIKey: IOJUPLGTWVMSFF-UHFFFAOYSA-N
• InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H…
• 计算化学: 氢键受体数2.0氢键供体数0可旋转键数0

物理性质

• 熔点2°C
• 沸点227°C at 760 mmHg
• 闪点113°C
• 密度1.3±0.1 g/cm3
• pKa:0.85±0.10(预测)
• PSA:12.89
• LogP:2.2963
• 折射率1.689
• 蒸汽压0.1±0.4 mmHg at 25°C
• 溶解性3G/l
• 敏感性避免与氧化物接触。
• 外观形态透明黄棕色至棕色液体
• 储存条件请置于阴暗处, 惰性气氛中,室温
• 产品应用用作照相材料,有机合成中间体,也可用为农业植物资源研究的试剂.
• 性质描述微黄色液体.熔点2°C,沸点231°C,131°C(4.53kPa),相对密度1.2460(20/4°C),折光率1.6379.溶于乙醇,二硫化碳,微溶于水.能随水蒸气挥发.具中性反应,似唑啉气味.

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4(吸入)
  急性毒性 类别3(经皮)
  急性毒性 类别3(经口)
  严重眼刺激 类别2
  急性毒性 类别4(经口)
  特定目标器官毒性-重复接触 类别2
  急性毒性 类别3(吸入)
  急性毒性 类别4(经皮)
• 警示词Danger(危险)
• 危险描述H332 |吸入有害.
  H311 |皮肤接触会中毒.
  H301 |吞咽会中毒.
  H319 |造成严重眼刺激.
  H302 |吞咽有害.
  H373 |长期或反复接触可能损害器官.
  H331 |吸入会中毒.
  H312 |皮肤接触有害.
• 防范说明P261-P264-P270-P271-P273-P280-P305+P351+P338-P362-P405-P501
• 危险等级6.1
• UN编号2810.0
• 危险品标志Xn,T,Xi
• 包装等级Ⅲ
• 安全声明23-26-36-36/37-45
• 危险类别码22-20/21/22-36-25-24-20
• 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 Benzothiazole 主要起始原料 Phenyl Isothiocyanate
• 2227-79-4 = 95-16-9
  反应条件:1.1 Reagents: Cesium Carbonate Catalysts: Tetrabutylammonium Bromide Solvents: Water; 10 Min,Rt
  标题:Method For Synthesizing Benzothiazole By Electrocatalytic Benzothioamide Compound In Water
  参考文献:China]
  
  2227-79-4 = 95-16-9
  反应条件:1.1 Reagents: Cesium Carbonate Solvents: Water; 10 Min
  标题:Method For Synthesizing Benzothiazole By Microwave Irradiation Of Benzothioamide Compound In Aqueous Phase
  参考文献:China]
  
  = 95-16-9
  反应条件:1.1 Reagents: Carbon Dioxide,Pentylsilane Catalysts: Tris(Pentafluorophenyl)Borane Solvents: Dimethylformamide; 24 H,0.1 Mpa,120 °C
  标题:Atmospheric Co2 Promoted Synthesis Of N-Containing Heterocycles Over B(C6F5)3 Catalyst
  作者:Gao,Xiang; Yu,Bo; Mei,Qingqing; Yang,Zhenzhen; Zhao,Yanfei; Et Al
  参考文献:New Journal Of Chemistry 日期:2016 卷标:40(10) 页码:8282-8287]
  
  149-30-4 = 95-16-9 [标题:Reaction Conditions
  标题:Process For Preparing Benzothiazole
  参考文献:Czechoslovakia]
  
  615-21-4 = 95-16-9
  反应条件:1.1 Reagents: Azobenzene; 160 - 180 °C
  标题:Walther Reaction In The Benzazoles Series And Preparation Of Their 2-Deutero Derivatives
  作者:Lomov,D. A.; Yutilov,Yu. M.; Smolyar,N. N.
  参考文献:Russian Journal Of Organic Chemistry 日期:2006 卷标:42(2) 页码:241-242]
  
  136-95-8 = 95-16-9
  反应条件:1.1 Reagents: Isoamyl Nitrite Solvents: Tetrahydrofuran; 20 Min,7 Bar,120 °C
  标题:Flow Hydrodediazoniation Of Aromatic Heterocycles
  作者:Roeder,Liesa; Nicholls,Alexander J.; Baxendale,Ian R.
  参考文献:Molecules 日期:2019 卷标:24(10)]
  
  1207841-67-5 = 95-16-9
  反应条件:1.1 Reagents: Cesium Carbonate Catalysts: 1,10-Phenanthroline,Cuprous Iodide Solvents: 1,2-Dimethoxyethane; 24 H,90 °C
  标题:Synthesis Of O-Ethyl Thioformate: A Useful Reagent For The Thioformylation Of Amines
  作者:Borths,Christopher J.; Chan,Johann; Burke,Brenda J.; Larsen,Robert D.
  参考文献:Synlett 日期:2009 卷标:(19) 页码:3139-3142]
  
  1141-88-4 = 95-16-9
  反应条件:1.1 Reagents: (T-4)-(N,N-Diethylethanamine)Trihydroboron Solvents: N-Methyl-2-Pyrrolidone; 24 H,1 Mpa,120 °C
  标题:Green Preparation Of 1H-Benzothiazole Derivatives Utilizing Carbon Dioxide
  参考文献:China]
  
  = 95-16-9
  反应条件:1.1 Catalysts: Titania (Nanoporous); 2 Min,90 °C
  标题:Nanoporous Tio2 Containing An Ionic Liquid Bridge As An Efficient And Reusable Catalyst For The Synthesis Of N,N'-Diarylformamidines,Benzoxazoles,Benzothiazoles And Benzimidazoles
  作者:Mazloumi,M.; Shirini,F.; Goli-Jolodar,O.; Seddighi,M.
  参考文献:New Journal Of Chemistry 日期:2018 卷标:42(8) 页码:5742-5752]
  
  22388-07-4 = 95-16-9 + 2179-57-9 + 4271-09-4 + 302915-15-7
  反应条件:1.1R:Bu4N+ br-1.2R:Naoh,S:H2O
  标题:Reactions Of 2-Allylthiobenzimidazole,-Oxazole,-Thiazole,And The Isomeric Thiones With Dichlorocarbene
  作者:By Ramazanova,P. A. Et Al
  参考文献:Chemistry Of Heterocyclic Compounds (New York(Translation Of Khimiya Geterotsiklicheskikh Soedinenii 日期:2000 卷标:36(2) 页码:201-206]
  
  = 95-16-9
  反应条件:1.1 Reagents: Hydrogen,Cesium Fluoride Catalysts: Cobalt Difluoride,Tris[2-(Diphenylphosphino)Ethyl]Phosphine Solvents: Ethanol; 24 H,6 Mpa,140 °C
  标题:Cobalt-Catalyzed Synthesis Of N-Containing Heterocycles Via Cyclization Of Ortho-Substituted Anilines With Co2/h2
  作者:Ke,Zhengang; Yu,Bo; Wang,Huan; Xiang,Junfeng; Han,Juanjuan; Et Al
  参考文献:Green Chemistry 日期:2019 卷标:21(7) 页码:1695-1701]
  
  = 95-16-9
  反应条件:1.1 Reagents: Triethoxysilane Catalysts: 1-Butyl-3-Methylimidazolium Acetate; Rt; 24 H,0.5 Mpa,40 °C
  标题:Ionic Liquid-Catalyzed C-S Bond Construction Using Co2 As A C1 Building Block Under Mild Conditions: A Metal-Free Route To Synthesis Of Benzothiazoles
  作者:Gao,Xiang; Yu,Bo; Yang,Zhenzhen; Zhao,Yanfei; Zhang,Hongye; Et Al
  参考文献:Acs Catalysis 日期:2015 卷标:5(11) 页码:6648-6652]
  
  103-72-0 = 95-16-9
  反应条件:1.1 Reagents: Indium Trichloride Solvents: Acetonitrile; 4 H,80 °C
  标题:Production Of Polycarbonate High-Temperature Degradation-Resistant Agents For Polycarbonate Compositions
  参考文献:China]
  
  = 95-16-9
  反应条件:1.1 Catalysts: Tetrafluoroboric Acid (Silica-Supported); 45 Min,Rt
  标题:Silica Supported Fluoroboric Acid: An Efficient And Reusable Heterogeneous Catalyst For Facile Synthesis Of 2-Aliphatic Benzothiazoles,Benzoxazoles,Benzimidazoles And Imidazo[4,5-B]Pyridines
  作者:Patil,Abasaheb V.; Bandgar,Babasaheb P.; Lee,Soo-Hyoung
  参考文献:Bulletin Of The Korean Chemical Society 日期:2010 卷标:31(6) 页码:1719-1722]
  
  = 95-16-9
  反应条件:1.1 Reagents: Azidotrimethylsilane Catalysts: 1H-Imidazolium,1-Methyl-3-(3-Sulfopropyl)-,1,1,1-Trifluoromethanesulfonate (1:...; 15 Min,45 - 46 °C
  标题:Building Heterocyclic Systems With Rc(Or)2+ Carbocations In Recyclable Bronsted Acidic Ionic Liquids: Facile Synthesis Of 1-Substituted 1H-1,2,3,4-Tetrazoles,Benzazoles And Other Ring Systems With Ch(Oet)3 And Etc(Oet)3 In [etnh3][no3] And [pmim(So3H)][otf]
  作者:Aridoss,Gopalakrishnan; Laali,Kenneth K.
  参考文献:European Journal Of Organic Chemistry 日期:2011 卷标:(15) 页码:2827-2835]
  
  149-30-4 = 95-16-9
  反应条件:1.1 Reagents: Nickel Dichloride Solvents: Methanol1.2 Reagents: Hydrochloric Acid Solvents: Water1.3 Reagents: Sodium Hydroxide Solvents: Water
  标题:Desulfurization Of Organic Mercaptans And Disulfides.
  参考文献:Germany]
  
  = 95-16-9
  反应条件:1.1 Catalysts: Sulfuric Acid (Polyvinylpyrrolidone-Supported),Poly(Vinylpyrrolidone) (Sulfuric Acid-Modified); 1 Min,60 °C
  标题:Application Of [pvp-So3H] Hso4 As An Efficient Polymeric-Based Solid Acid Catalyst In The Synthesis Of Some Benzimidazole Derivatives
  作者:Roudsari,Fatemeh Pakpour; Seddighi,Mohadeseh; Shirini,Farhad; Tajik,Hassan
  参考文献:Organic Preparations And Procedures International 日期:2020 卷标:52(4) 页码:340-353]
  
  = 95-16-9
  反应条件:1.1 Catalysts: N,N-Bis[3-(Trimethoxysilyl)Propyl]Sulfamic Acid (Mesoporous Silica-Supported); 4 Min,80 °C
  标题:Periodic Mesoporous Organosilica Containing Bridged N-Sulfonic Acid Groups: Promotion Of The Synthesis Of N,N'-Diarylformamidines,Benzoxazoles,Benzothiazoles And Benzimidazoles
  作者:Haghighat,Mahdieh; Golshekan,Mostafa; Shirini,Farhad
  参考文献:Chemistryselect 日期:2019 卷标:4(27) 页码:7968-7975]
  
  = 95-16-9
  反应条件:1.1 Catalysts: 1798797-19-9; 5 Min,80 °C
  标题:A Novel Ionic Liquid Based On Imidazolium Cation As An Efficient And Reusable Catalyst For The One-Pot Synthesis Of Benzoxazoles,Benzothiazoles,Benzimidazoles And 2-Arylsubstituted Benzimidazoles
  作者:Hasanpour,Maede; Eshghi,Hossein; Bakavoli,Mehdi; Mirzaeia,Mahdi
  参考文献:Journal Of The Chinese Chemical Society (Weinheim 日期:2015 卷标:62(5) 页码:412-419]
  
  = 95-16-9
  反应条件:1.1 1 Min,60 °C
  标题:Facile Synthesis Of Benzimidazole,Benzoxazole,And Benzothiazole Derivatives Catalyzed By Sulfonated Rice Husk Ash (Rha-So3H) As An Efficient Solid Acid Catalyst
  作者:Shirini,Farhad; Mamaghani,Manouchehr; Seddighi,Mohadeseh
  参考文献:Research On Chemical Intermediates 日期:2015 卷标:41(8) 页码:5611-5619]
  
  = 95-16-9
  反应条件:1.1 Catalysts: Methanesulfonic Acid,1,1,1-Trifluoro-,Gallium Salt (3:1); 15 Min,Rt
  标题:Expeditious And Efficient Synthesis Of Benzoxazoles,Benzothiazoles,Benzimidazoles Catalyzed By Ga(Otf)3 Under Solvent-Free Conditions
  作者:Liu,Juyan; Liu,Qian; Xu,Wei; Wang,Weilu
  参考文献:Chinese Journal Of Chemistry 日期:2011 卷标:29(8) 页码:1739-1744

海关参考信息

• 2902200000-苯
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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