CAS: 94-97-3; 5-Chloro-1H-Benzo[d][1,2,3]Triazole

• 英文名称5-Chloro-1H-Benzo[d][1,2,3]Triazole
• 中文名称5-氯苯并三唑
• IUPAC名称5-chloro-2H-benzo[d][1,2,3]triazole
• 其它别名5-氯-1,3-硫氮杂茚; 5氯苯并三氮唑; 5-Chloro-1,3-Benzothiazole; 5-Chlorobenzotriazole
• CAS编号94-97-3
• MFCD编号:MFCD00005700
• EINECS号:202-378-4
• FDA UNII编号:8C7O46G78K
• 分子式:C6H4ClN3
• 分子量:153.57
• 产品CID: 2002158
• 产品分类有机原料→分子砌块→芳杂环类化合物→其它芳杂环类化合物

• 相似结构搜索
• InChIKey: PZBQVZFITSVHAW-UHFFFAOYSA-N
• InChI=1S/C6H4ClN3/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,9,10)…
• 计算化学: 氢键受体数2.0氢键供体数1.0可旋转键数0.0

物理性质

• 熔点157-159°C
• 沸点252.42 °C at 760 mmHg
• 闪点223.5±6.0 °C
• 密度1.5±0.1 g/cm3
• pKa:7.46±0.40(预测)
• PSA:41.57
• LogP:1.6113
• 折射率1.720
• 蒸汽压0.0±0.9 mmHg at 25°C
• 溶解性DMSO (Slightly), Methanol (Slightly)
• 外观形态白色至橙色至绿色粉末至晶体
• 储存条件2-8°C, 避光
• 产品应用该化合物用作电镀添加剂

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)
  特定目标器官毒性 - 单次接触 类别3
• 警示词Warning(警告)
• 危险描述H302 |吞咽有害.
  H335 |可能引起呼吸道刺激.
• 防范说明P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
• UN编号NONH for all modes of transport
• 危险品标志Xn,Xi
• 安全声明24/25
• 危险类别码22-37
• WGK Germany3

欧盟法规

上下游产品

合成工艺路线路线简述

• 95-83-0 = 94-97-3
  反应条件:1.1 Reagents: Nitrogen Trioxide Solvents: Dimethylformamide,Acetonitrile; 20 Min,5 Bar,20 °C
  标题:On Demand Flow Platform For The Generation Of Anhydrous Dinitrogen Trioxide And Its Further Use In N-Nitrosative Reactions
  作者:Chen,Yuesu; Renson,Sebastien; Monbaliu,Jean-Christophe M.
  参考文献:Angewandte Chemie 日期:2022 卷标:61(41)]
  
  26185-64-8 = 94-97-3
  反应条件:1.1 Reagents: Triethylamine Solvents: Acetonitrile; 30 Min,Rt1.2 Reagents: Diboronic Acid Solvents: Acetonitrile; 30 Min,50 °C
  标题:Mild And General Access To Diverse 1H-Benzotriazoles Via Diboron-Mediated N-Oh Deoxygenation And Palladium-Catalyzed C-C And C-N Bond Formation
  作者:Gurram,Venkateshwarlu; Akula,Hari K.; Garlapati,Ramesh; Pottabathini,Narender; Lakshman,Mahesh K.
  参考文献:Advanced Synthesis & Catalysis 日期:2015 卷标:357(2-3) 页码:451-462]
  
  1914920-46-9 + 81262-48-8 = 94-97-3
  反应条件:1.1 Reagents: Aluminum,Iodine Solvents: Acetonitrile; 18 H,80 °C1.2 Reagents: Hydrochloric Acid Solvents: Water
  标题:Denitrogenative Cleavage Of Benzotriazoles And Benzotriazinones,And Selective N-Desulfonylation Of Benzotriazoles By Aluminum Halides
  作者:Dong,Bingqian; Liu,Yunfeng; Yang,Pengtao; Sang,Dayong; Tian,Juan; Et Al
  参考文献:Tetrahedron Letters 日期:2022 卷标:103]
  
  95-83-0 = 94-97-3
  反应条件:1.1 Reagents: 1H-Imidazolium,1-Methyl-3-[3-(Trimethoxysilyl)Propyl]-,Nitrite (1:1) (Immobilized On Silica) Solvents: Water; 0 - 5 °C1.2 Catalysts: Acetic Acid; 0 °C -> 80 °C; 25 Min,70 - 80 °C
  标题:Facile Synthesis Of Benzotriazole Derivatives Using Nanoparticles Of Organosilane-Based Nitrite Ionic Liquid Immobilized On Silica And Two Room-Temperature Nitrite Ionic Liquids
  作者:Valizadeh,Hassan; Gholipour,Hamid; Mahmoodian,Manzar
  参考文献:Synthetic Communications 日期:2013 卷标:43(20) 页码:2801-2808]
  
  95-83-0 = 94-97-3
  反应条件:1.1 Reagents: Acetic Acid,Sodium Nitrite Solvents: Water; 0 °C; 0 °C -> Rt; 10 H,Rt
  标题:Electrochemical Organoselenium-Catalyzed Intermolecular Hydroazolylation Of Alkenes With Low Catalyst Loadings
  作者:Tan,Zhoumei; Xiang,Fang; Xu,Kun; Zeng,Chengchu
  参考文献:Organic Letters 日期:2022 卷标:24(29) 页码:5345-5350]
  
  95-83-0 = 94-97-3
  反应条件:1.1 Reagents: Sodium Nitrite Solvents: Acetic Acid; 12 Min,5 - 10 °C
  标题:Improved Synthesis Of Benzotriazoles And 1-Acylbenzotriazoles By Ultrasound Irradiation
  作者:Pereira,Claudio M. P.; Stefani,Helio A.; Guzen,Karla P.; Orfao,Aline T. G.
  参考文献:Letters In Organic Chemistry 日期:2007 卷标:4(1) 页码:43-46]
  
  95-83-0 = 94-97-3
  反应条件:1.1 Reagents: Sodium Nitrite Solvents: Acetic Acid; 5 °C; 12 - 15 Min,5 - 10 °C
  标题:Synthesis Of Amino,Azido,Nitro,And Nitrogen-Rich Azole Substituted Derivatives Of 1H-Benzotriazole For High-Energy Materials Applications
  作者:Srinivas,Dharavath; Ghule,Vikas D.; Tewari,Surya P.; Muralidharan,Krishnamurthi
  参考文献:Chemistry - A European Journal 日期:2012 卷标:18(47) 页码:15031-15037]
  
  95-83-0 = 94-97-3
  反应条件:1.1 Reagents: Acetic Acid,Sodium Nitrite Solvents: Water; 4 °C -> 50 °C; 12 H,Rt; 1 H,Rt -> 0 °C; 50 °C -> Rt
  标题:Ddq-Catalyzed Direct C(Sp3)-H Amination Of Alkylheteroarenes: Synthesis Of Biheteroarenes Under Aerobic And Metal-Free Conditions
  作者:Song,Chunlan; Dong,Xin; Yi,Hong; Chiang,Chien-Wei; Lei,Aiwen
  参考文献:Acs Catalysis 日期:2018 卷标:8(3) 页码:2195-2199]
  
  95-83-0 = 94-97-3
  反应条件:1.1 Reagents: Acetic Acid,Sodium Nitrite Solvents: Water; 4 °C -> 50 °C; 50 °C -> Rt; 12 H,Rt; 1 H,Rt -> 0 °C
  标题:Visible-Light-Mediated C2-Amination Of Thiophenes By Using Ddq As An Organophotocatalyst
  作者:Song,Chunlan; Yi,Hong; Dou,Bowen; Li,Yiying; Singh,Atul K.; Et Al
  参考文献:Chemical Communications (Cambridge 日期:2017 卷标:53(26) 页码:3689-3692]
  
  = 94-97-3
  反应条件:1.1 Reagents: Potassium Carbonate,Disodium Sulfide Catalysts: 1,1′-Dioctyl-4,4′-Bipyridinium Dibromide Solvents: Dimethylformamide,Water; 4 D,80 °C1.2 Reagents: Trifluoroacetic Acid,Azidotrimethylsilane Solvents: Dichloromethane
  标题:Chemoselective Reduction Of Nitroarenes In The Presence Of Acid-Sensitive Functional Groups: Solid-Phase Syntheses Of Amino Aryl Azides And Benzotriazoles
  作者:Zimmermann,Viktor; Avemaria,Frank; Brase,Stefan
  参考文献:Journal Of Combinatorial Chemistry 日期:2007 卷标:9(2) 页码:200-203]
  
  = 94-97-3 [标题:Reaction Conditions
  标题:Benzotriazoles,Benzotriazines And Quinoxalines With Sulfone Functional Group (I): (Benzotriazol-1-Yl)Alkyl Arenesulfones
  作者:Hong,Young-Seuk; Kim,Hyun-Muk; Kim,Ho-Sik; Park,Yong-Tae
  参考文献:Bulletin Of The Korean Chemical Society 日期:1999 卷标:20(12) 页码:1524-1528]
  
  = 94-97-3 [标题:Reaction Conditions
  标题:Photoreactions Of 1-Alkylbenzotriazoles
  作者:Maerky,Michael; Schmid,Hans; Hansen,Hans Juergen
  参考文献:Helvetica Chimica Acta 日期:1979 卷标:62(7) 页码:2129-53]
  
  = 94-97-3 [标题:Reaction Conditions
  标题:Synthesis Of Mannich Bases Of 5-Chloro-1H-Benzotriazole As Potential Muscle Relaxants
  作者:Lee,Liang-Chu; Liu,Kang-Chien; Hsie,Tsai-Ting
  参考文献:Taiwan Yaoxue Zazhi 日期:1978 卷标:30(1) 页码:63-8]
  
  = 94-97-3 [标题:Reaction Conditions
  标题:Conjugate Addition Reactions Of 4-Chlorobenzotriazole,4,6-Dichlorobenzotriazole,And 4,5,6,7-Tetramethylbenzotriazole
  作者:Morgan,Phillip H.; Hussung,Karl F.
  参考文献:Transactions Of The Kentucky Academy Of Science 日期:1978 卷标:39(1-2) 页码:23-30]
  
  95-83-0 = 94-97-3
  反应条件:1.1 Reagents: Sodium Nitrite Solvents: Acetic Acid
  标题:Heat-Resistant Energetic Materials Deriving From Benzopyridotetraazapentalene: Halogen Bonding Effects On Outcome Of Crystal Structure,Thermal Stability And Sensitivity
  作者:Zhang,Zhenqi; Geng,Wenjing; Yang,Wei; Ma,Qing; Li,Wei; Et Al
  参考文献:Propellants 日期:2021 卷标:46(4) 页码:593-599]
  
  95-83-0 = 94-97-3
  反应条件:1.1 Reagents: Sodium Nitrite Catalysts: Montmorillonite ((Al1.33-1.67Mg0.33-0.67)(Ca0-1Na0-1)0.33Si4(Oh)2O10.Xh2O) Solvents: Water; 5 Min,Rt; 1 H,Rt -> 110 °C
  标题:Microwave-Assisted Solid Phase Diazotation: A Method For The Environmentally Benign Synthesis Of Benzotriazoles
  作者:Kokel,Anne; Torok,Bela
  参考文献:Green Chemistry 日期:2017 卷标:19(11) 页码:2515-2519]
  
  95-83-0 = 94-97-3
  反应条件:1.1 Reagents: Tert-Butyl Nitrite Solvents: Acetonitrile; 15 Min,Rt
  标题:Tert-Butyl Nitrite Mediated Nitrogen Transfer Reactions: Synthesis Of Benzotriazoles And Azides At Room Temperature
  作者:Azeez,Sadaf; Chaudhary,Priyanka; Sureshbabu,Popuri; Sabiah,Shahulhameed; Kandasamy,Jeyakumar
  参考文献:Organic & Biomolecular Chemistry 日期:2018 卷标:16(37) 页码:6902-6907]
  
  95-83-0 = 94-97-3
  反应条件:1.1 Reagents: Sodium Hydride Solvents: Chloroform; 15 Min,40 °C1.2 Solvents: Water; 15 Min,0 °C1.3 Reagents: Hydrochloric Acid; 0 °C; 20 Min,0 °C1.4 Reagents: Sodium Nitrite Solvents: Water; 0 °C; 30 Min,0 °C1.5 Catalysts: Sodium Acetate; 5 - 10 Min,0 °C; 1 H,0 °C
  标题:One-Pot Facile Synthesis Of Exclusive N1-Alkyl Benzotriazoles Through Intramolecular Cyclization
  作者:Somesh,S.; Prasad,V.; Madhuri,K.; Raju,R. K.
  参考文献:Organic Chemistry: An Indian Journal 日期:2016 卷标:12(5) 页码:1-8]
  
  26198-19-6 = 94-97-3
  反应条件:1.1 Reagents: Pinacol Catalysts: Molybdenum,Dichlorobis(N,N-Dimethylacetamide)Dioxo- Solvents: Dimethylacetamide; 15 Min,120 °C
  标题:Molybdenum-Catalyzed Deoxygenation Of Heteroaromatic N-Oxides And Hydroxides Using Pinacol As Reducing Agent
  作者:Rubio-Presa,Ruben; Fernandez-Rodriguez,Manuel A.; Pedrosa,Maria R.; Arnaiz,Francisco J.; Sanz,Roberto
  参考文献:Advanced Synthesis & Catalysis 日期:2017 卷标:359(10) 页码:1752-1757]
  
  1272317-01-7 = 94-97-3
  反应条件:1.1 Reagents: Butyllithium Solvents: Tetrahydrofuran,Hexane; -85 °C; < -75 °C; 2 H,-85 °C -> -75 °C; Overnight,Rt1.2 Reagents: Hydrochloric Acid Solvents: Water; Rt
  标题:Making Endo-Cyclizations Favorable Again: A Conceptually New Synthetic Approach To Benzotriazoles Via Azide Group Directed Lithiation/cyclization Of 2-Azidoaryl Bromides
  作者:Ageshina,Alexandra A.; Chesnokov,Gleb A.; Topchiy,Maxim A.; Alabugin,Igor V.; Nechaev,Mikhail S.; Et Al
  参考文献:Organic & Biomolecular Chemistry 日期:2019 卷标:17(18) 页码:4523-4534]
  
  95-83-0 = 94-97-3
  反应条件:1.1 Reagents: P-Toluenesulfonic Acid,Nitrite Solvents: Methanol; 1 H,0 °C; 0 °C -> Rt; 1 H,Rt
  标题:Synthesis Of Structurally Diverse Benzotriazoles Via Rapid Diazotization And Intramolecular Cyclization Of 1,2-Aryldiamines
  作者:Faggyas,Reka J.; Sloan,Nikki L.; Buijs,Ned; Sutherland,Andrew
  参考文献:European Journal Of Organic Chemistry 日期:2019 卷标:2019(31-32) 页码:5344-5353]
  
  262373-16-0 = 94-97-3
  反应条件:1.1 Reagents: Cesium Fluoride,18-Crown-6,Sodium Azide Solvents: Acetonitrile; 12 H,70 °C
  标题:Selective Synthesis Of N-H And N-Aryl Benzotriazoles By The [3 + 2] Annulation Of Sodium Azide With Arynes
  作者:Guin,Avishek; Gaykar,Rahul N.; Bhattacharjee,Subrata; Biju,Akkattu T.
  参考文献:Journal Of Organic Chemistry 日期:2019 卷标:84(19) 页码:12692-12699]
  
  69750-13-6 = 94-97-3 [标题:Reaction Conditions
  标题:Nicotinic Acid Derivatives. Viii. Some Reactions Of 3-Cyano-6-Phenylpyridin-2-One
  作者:Nantka-Namirski,Pawel; Kaczmarek,Lukasz
  参考文献:Acta Poloniae Pharmaceutica 日期:1978 卷标:35(4) 页码:393-402]
  
  343223-59-6 = 94-97-3 [标题:Reaction Conditions
  标题:The Photolysis Of The 1-Cycloalkoxy-5-Chloro-1,2,3-Benzotriazole System
  作者:Feld,W. A.; Serve,M. P.
  参考文献:Journal Of Heterocyclic Chemistry 日期:1980 卷标:17(4) 页码:825-7]
  
  95-83-0 = 94-97-3
  反应条件:1.1 Reagents: Sodium Nitrite,Hydrogen Ion Solvents: Water
  标题:Blue-Light-Promoted Radical C-H Azolation Of Cyclic Nitrones Enabled By Selectfluor
  作者:Akulov,Alexey A.; Varaksin,Mikhail V.; Tsmokalyuk,Anton N.; Charushin,Valery N.; Chupakhin,Oleg N.
  参考文献:Green Chemistry 日期:2021 卷标:23(5) 页码:2049-2057]
  
  26198-19-6 = 94-97-3
  反应条件:1.1 Reagents: Triethylamine Solvents: Acetonitrile; 0.5 H,Rt1.2 Reagents: Diboronic Acid; 0.5 H,50 °C
  标题:Catalytic Reductions Without External Hydrogen Gas: Broad Scope Hydrogenations With Tetrahydroxydiboron And A Tertiary Amine
  作者:Korvinson,Kirill A.; Akula,Hari K.; Malinchak,Casina T.; Sebastian,Dellamol; Wei,Wei; Et Al
  参考文献:Advanced Synthesis & Catalysis 日期:2020 卷标:362(1) 页码:166-176]
  
  95-83-0 = 94-97-3
  反应条件:1.1 Reagents: Acetic Acid,Sodium Nitrite Solvents: Water; 4 °C; 4 °C -> 50 °C; 30 Min,50 °C; 50 °C -> Rt; 12 H,Rt
  标题:Metal-Free Aerobic Oxidative Direct C-H Amination Of Electron-Deficient Alkenes Via Photoredox Catalysis
  作者:Xin,Jing-Rui; He,Yan-Hong; Guan,Zhi
  参考文献:Organic Chemistry Frontiers 日期:2018 卷标:5(10) 页码:1684-1688]
  
  95-83-0 = 94-97-3
  反应条件:1.1 Reagents: Acetic Acid,Sodium Nitrite Solvents: Water; 1 H,70 - 80 °C1.2 Reagents: Sodium Hydroxide,Hydrochloric Acid Solvents: Water; Ph 4.4 - 4.6
  标题:Denitrogenative Suzuki And Carbonylative Suzuki Coupling Reactions Of Benzotriazoles With Boronic Acids
  作者:Wang,Yuanhao; Wu,Yunfei; Li,Yuanhe; Tang,Yefeng
  参考文献:Chemical Science 日期:2017 卷标:8(5) 页码:3852-3857]
  
  86255-41-6 = 94-97-3
  反应条件:1.1 Reagents: Hydrochloric Acid
  标题:Synthesis Of N-(2-Aminoaryl)Benzamide Oximes And Their Heteroaromatization Reactions
  作者:Risitano,Francesco; Grassi,Giovanni; Foti,Francesco; Caruso,Francesco
  参考文献:Journal Of Chemical Research 日期:1983 卷标:(2)]
  
  = 94-97-3 [标题:Reaction Conditions
  标题:Product Class 13: 1,2,3-Triazoles
  作者:Tome,A. C.
  参考文献:Science Of Synthesis 日期:2004 卷标:13 页码:415-601]
  
  = 94-97-3 [标题:Reaction Conditions
  标题:Synthesis Of 5-Chlorobenzotriazole
  作者:Yu,Majin; Chen,Zhongjun
  参考文献:Huagong Shikan 日期:1998 卷标:12(9) 页码:15-16]
  
  = 94-97-3 [标题:Reaction Conditions
  标题:The 5-Chloro-1-Alkoxy-1,2,3-Benzotriazole System
  作者:Mcgee,A. W.; Serve,M. P.; Seybold,P. G.
  参考文献:Journal Of Heterocyclic Chemistry 日期:1978 卷标:15(6) 页码:1043-5

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