CAS: 92-45-5; 3-Chloro-2H-Chromen-2-One

• 英文名称3-Chloro-2H-Chromen-2-One
• 中文名称3-氯-2H-色满-2-酮
• IUPAC名称3-chloro-2H-chromen-2-one
• 其它别名3-氯香豆素,97%; 3-Chlorocoumarin
• CAS编号92-45-5
• MFCD编号:MFCD00024073
• EINECS号:623-091-4
• 分子式:C9H5ClO2分子量:180.59
• 产品CID: 1962180
• 产品分类有机原料→分子砌块→芳杂环类化合物→香豆素类化合物

• 相似结构搜索
• InChIKey: CKCOPMSBJBNBCQ-UHFFFAOYSA-N
• InChI=1S/C9H5ClO2/c10-7-5-6-3-1-2-4-8(6)12-9(7)11/h1-5H
• 计算化学: 氢键受体数2.0氢键供体数0.0可旋转键数0.0

物理性质

• 熔点121-125 °C
• 沸点325.4±30.0 °C at 760 mmHg
• 闪点175.0±20.0 °C
• 密度1.4±0.1 g/cm3
• PSA:30.21
• LogP:2.4464
• 折射率1.618
• 蒸汽压0.0±0.7 mmHg at 25°C
• 溶解性Soluble In Toluene
• 外观形态白色至淡黄色至浅橙色粉末至晶体
• 储存条件室温

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)
  严重眼刺激 类别2
  皮肤腐蚀/刺激 类别2
• 警示词Warning(警告)
• 危险描述H302 |吞咽有害.
  H319 |造成严重眼刺激.
  H315 |造成皮肤刺激.
• 防范说明P264-P270-P280-P330-P501
• UN编号NONH for all modes of transport
• 危险品标志Xn
• 安全声明26-36
• 危险类别码22-36
• WGK Germany3

欧盟法规

上下游产品

合成工艺路线路线简述

• 91-64-5 = 92-45-5
  反应条件:1.1 Reagents: Chlorosuccinimide Catalysts: Zinc Chloride,Cuprous Chloride Solvents: Acetonitrile; 16 H,82 °C1.2 Reagents: Water
  标题:Method For Preparing 3-Chlorocoumarin Derivative
  参考文献:China]
  
  91-64-5 = 92-45-5
  反应条件:1.1 Reagents: Alumina,Cupric Chloride Solvents: Chlorobenzene
  标题:Copper(Ii) Halides Adsorbed On Alumina As Halogenating Reagent For Coumarins
  作者:Thapliya,Prakash C.; Singh,Prem Kr; Khanna,Rajender N.
  参考文献:Synthetic Communications 日期:1993 卷标:23(20) 页码:2821-6]
  
  91-64-5 = 92-45-5
  反应条件:1.1 Reagents: M-Chloroperbenzoic Acid,Hydrochloric Acid Solvents: Dimethylformamide
  标题:A Facile Synthesis Of α-Chloro Enones By Oxidative Chlorination
  作者:Kim,Kyoung Mahn; Chung,Kun Hoe; Kim,Jae Nyoung; Ryu,Eung K.
  参考文献:Synthesis 日期:1993 卷标:(3) 页码:283-4]
  
  91-64-5 = 92-45-5
  反应条件:1.1 Reagents: Tetraethylammonium Tetrafluoroborate,Hydrochloric Acid Solvents: Acetonitrile,Water; 9 H,23 °C
  标题:Electrochemical Chlorination And Bromination Of Electron-Deficient C-H Bonds In Quinones,Coumarins,Quinoxalines And 1,3-Diketones
  作者:Yu,Dan; Ji,Ruixue; Sun,Zhihui; Li,Wenjie; Liu,Zhong-Quan
  参考文献:Tetrahedron Letters 日期:2021 卷标:86]
  
  91-64-5 = 92-45-5
  反应条件:1.1 Reagents: M-Chloroperbenzoic Acid,Hydrochloric Acid Solvents: Dimethylformamide; 30 Min,Rt1.2 Reagents: Sodium Bicarbonate Solvents: Water; Rt
  标题:Organo Photoinduced Decarboxylative Alkylation Of Coumarins With N-(Acyloxy)Phthalimide
  作者:Tripathi,Krishna N.; Belal,Md.; Singh,Ravi P.
  参考文献:Journal Of Organic Chemistry 日期:2020 卷标:85(2) 页码:1193-1201]
  
  91-64-5 = 92-45-5
  反应条件:1.1 Reagents: Thionyl Chloride Solvents: Carbon Tetrachloride
  标题:Sulfuryl Chloride-Sulfolane,A Powerful Chlorinating Agent
  作者:Merchant,J. R.; Shirali,S. S.
  参考文献:Current Science 日期:1977 卷标:46(1) 页码:12-13]
  
  = 92-45-5 [标题:Reaction Conditions
  标题:Coumarin-Based Sulfonamide Derivatives As Potential Dpp-Iv Inhibitors: Pre-Adme Analysis,Toxicity Profile,Computational Analysis,And In Vitro Enzyme Assay
  作者:Vawhal,Pallavi Kishor; Jadhav,Shailaja B.; Kaushik,Sumit; Panigrahi,Kahnu Charan; Nayak,Chandan; Et Al
  参考文献:Molecules 日期:2023 卷标:28(3)]
  
  = 92-45-5 [标题:Reaction Conditions
  标题:A Simple Synthesis Of Functionalized 3-Bromocoumarins By A One-Pot Three-Component Reaction
  作者:Audisio,Davide; Messaoudi,Samir; Brion,Jean-Daniel; Alami,Mouaad
  参考文献:European Journal Of Organic Chemistry 日期:2010 卷标:(6) 页码:1046-1051]
  
  705-55-5 = 92-45-5
  反应条件:1.1 Reagents: Selectfluor Catalysts: Xanthone Solvents: 1,2-Dichloroethane,1,1,1,3,3,3-Hexafluoro-2-Propanol; 4 H,Rt
  标题:Visible-Light Promoted Oxidative Cyclization Of Cinnamic Acid Derivatives Using Xanthone As The Photocatalyst
  作者:Zhao,Bin; Xu,Bo
  参考文献:Organic & Biomolecular Chemistry 日期:2021 卷标:19(3) 页码:568-573]
  
  91-64-5 = 92-45-5
  反应条件:1.1 Reagents: Chlorosuccinimide Catalysts: Cupric Chloride Solvents: Acetonitrile; 12 H,Reflux
  标题:A Copper Halide Promoted Regioselective Halogenation Of Coumarins Using N-Halosuccinimides As Halide Source
  作者:Su,Jinling; Zhang,Yan; Chen,Mingren; Li,Weiming; Qin,Xuewei; Et Al
  参考文献:Synlett 日期:2019 卷标:30(5) 页码:630-634]
  
  91-64-5 = 92-45-5
  反应条件:1.1 Reagents: Potassium Chloride,Potassium Peroxymonosulfate Sulfate (2Khso5.Khso4.K2So4) Catalysts: N-Butyl-2-Iodobenzamide Solvents: Dichloromethane; 5 H,Rt
  标题:Halocarbocyclization Versus Dihalogenation: Substituent Directed Iodine(Iii) Catalyzed Halogenations
  作者:Stodulski,Maciej; Goetzinger,Alissa; Kohlhepp,Stefanie V.; Gulder,Tanja
  参考文献:Chemical Communications (Cambridge 日期:2014 卷标:50(26) 页码:3435-3438]
  
  79-04-9 + 90-02-8 = 92-45-5
  反应条件:1.1 Reagents: Triethylamine Solvents: Dichloromethane
  标题:Facile Synthesis Of 3-Chlorocoumarins
  作者:Mali,Raghao S.; Deshpande,Jyoti V.
  参考文献:Organic Preparations And Procedures International 日期:1995 卷标:27(6) 页码:663-7]
  
  91-64-5 = 92-45-5
  反应条件:1.1 Reagents: Sodium Chloride,Potassium Peroxymonosulfate Sulfate (2Khso5.Khso4.K2So4) Solvents: Acetonitrile,Water; 10 H,50 °C
  标题:Regioselective Halogenation Of 2H-Chromenones Promoted By Oxone And Nax: A Facile Approach For The Preparation Of Halochromenones And 2H-Chromenone Natural Products
  作者:Vanammoole,Lakshmireddy; Kommera,Rajkumar; Hariprasad Kurma,Siva; Rao Vaidya,Jayathirtha; Raju Bhimapaka,China
  参考文献:Chemistryselect 日期:2020 卷标:5(28) 页码:8875-8880]
  
  91-64-5 = 92-45-5
  反应条件:1.1 Reagents: Trifluoroacetic Acid,Lithium Chloride Catalysts: Cupric Chloride Solvents: Acetonitrile; 9.5 H,35 °C
  标题:Visible Light-Enabled Regioselective Chlorination Of Coumarins Using Cucl2Via Lmct Excitation
  作者:Li,Weiming; Liu,Jinshan; Zhou,Min; Ma,Lin; Zhang,Min
  参考文献:Organic & Biomolecular Chemistry 日期:2022 卷标:20(33) 页码:6667-6672]
  
  20882-43-3 = 92-45-5
  反应条件:1.1 Reagents: Sulfuric Acid
  标题:Action Of Alkali Phenoxides On Polyhaloacroleins. β-Aldehydic Esters And 3-Halocoumarins
  作者:Le Corre,Maurice; Levas,Emile
  参考文献:Compt. Rend. 日期:1963 卷标:257(9) 页码:1622-4]
  
  91-64-5 = 92-45-5 [标题:Reaction Conditions
  标题:Product Class 4: Benzopyranones And Benzopyranthiones
  作者:Williams,A. C.; Camp,N.
  参考文献:Science Of Synthesis 日期:2003 卷标:14 页码:347-638]
  
  87937-61-9 = 92-45-5
  反应条件:1.1 Catalysts: 2,3-Dichloro-5,6-Dicyano-1,4-Benzoquinone
  标题:Halogenated Ketenes. 39. A New Synthesis For Substituted Coumarins
  作者:Brady,William T.; Shieh,C. H.
  参考文献:Journal Of Heterocyclic Chemistry 日期:1984 卷标:21(5) 页码:1337-9]
  
  507-40-4 + 3986-98-9 = 92-45-5
  反应条件:1.1 Solvents: Carbon Tetrachloride
  标题:The Reaction Of Tert-Butyl Hypochlorite With Thiocarbonyl Compound - A Convenient Method For The C:S -> C:O Transformation
  作者:El-Wassimy,M. T. M.; Joergensen,K. A.; Lawesson,S. O.
  参考文献:Tetrahedron 日期:1983 卷标:39(10) 页码:1729-34]
  
  91-64-5 = 92-45-5
  反应条件:1.1 Reagents: Chlorine
  标题:Nucleophilic Alkenes. Viii. Addition Of An Ethene-1,1-Diamine To Quinones And Related Compounds
  作者:Cameron,Donald W.; Feutrill,Geoffrey I.; Thiel,Josiane M.
  参考文献:Australian Journal Of Chemistry 日期:1981 卷标:34(2) 页码:453-8]
  
  = 92-45-5 [标题:Reaction Conditions
  标题:Unexpected Course Of The Intramolecular Darzens Condensation Of (Dichloroacetoxy)Benzaldehyde. A Novel One-Step Synthesis Of 2,2-Dichloro-3-(2-Hydroxyphenyl)-3-(2-Formylphenoxy)Propionic Acid
  作者:Mamedov,Vakhid A.; Gazizova,Lucia Kh.; Nurkhametova,Ilsiyar Z.; Gubaidullin,Aidar T.; Litvinov,Igor A.; Et Al
  参考文献:Chemistry Letters 日期:1998 卷标:(3) 页码:243-244

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