CAS: 842-01-3; 7,8-Dihydroxy-4-Phenyl-2H-Chromen-2-One

• 英文名称7,8-Dihydroxy-4-Phenyl-2H-Chromen-2-One
• 中文名称7,8-二羟基-4-苯基香豆素
• IUPAC名称7,8-dihydroxy-4-phenyl-2H-chromen-2-one
• 其它别名7,8-Dihydroxy-4-Phenyl-2H-Chromen-2-One; 7,8-Dihydroxy-4-Phenylcoumarin; 7,8-Dihydroxy-4-Phenylchromen-2-One; 4-Phenyl-7,8-Dihydroxycoumarin; 2Zvj; 7,8-Ihydroxy-4-Henylcoumarin; 4-Ph
• CAS编号842-01-3
• MFCD编号:MFCD02058070
• EINECS号:622-066-5
• 分子式:C15H10O4
• 分子量:254.24
• 产品CID: 1830342
• 产品分类医药中间体 → 原料药中间体

• 相似结构搜索
• InChIKey: JRVIIPJSVKTPBK-UHFFFAOYSA-N
• InChI=1S/C15H10O4/c16-12-7-6-10-11(9-4-2-1-3-5-9)8-13(17)19-15(10)14(12)18/h1-8,16,18H…
• 计算化学: 氢键受体数4.0氢键供体数2.0可旋转键数1.0

物理性质

• 熔点190-195 °C(文献)
• 沸点495.1±45.0 °C at 760 mmHg
• 闪点193.8±22.2 °C
• 密度1.4±0.1 g/cm3
• PSA:70.67
• LogP:3.56
• 折射率1.699
• 蒸汽压0.0±1.3 mmHg at 25°C
• 溶解性DMSO: 100 mg/mL (393.33 Mm; Need Ultrasonic)
• 敏感性常温常压下稳定
• 外观形态类白色至黄色固体
• 储存条件储存在 -20°C
• 产品应用该化合物用于支气管研究.

MSDS等安全信息

• GHS象形图
• GHS符号GHS07;
  注释: Exclamation mark
• 危险类别特定目标器官毒性 - 单次接触 类别3
  皮肤腐蚀/刺激 类别2
  严重眼刺激 类别2
  急性毒性 类别4(经口)
  严重眼刺激 类别2A
• 警示词Warning(警告)
• 危险描述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.
  H302 |吞咽有害.
• 防范说明P261-P264-P271-P280-P302+P352-P305+P351+P338
• 危险品标志Xi
• 安全声明26-36
• 危险类别码36/37/38
• WGK Germany3

欧盟法规

上下游产品

合成工艺路线路线简述

• 87-66-1 + 94-02-0 = 842-01-3
  反应条件:1.1 Catalysts: Piperazinium,1,4-Dimethyl-1,4-Bis(4-Sulfobutyl)-,Perchlorate (1:2); 22 Min,110 °C
  标题:Solvent-Free Synthesis Of 4-Substituted Coumarins Catalyzed By Novel Bronsted Acidic Ionic Liquids With Perchlorate Anion: A Convenient And Practical Complementary Method For Pechmann Condensation
  作者:Taib,Layla Ahmed; Keshavarz,Mosadegh; Parhami,Abolfath
  参考文献:Reaction Kinetics 日期:2021 卷标:133(1) 页码:383-403]
  
  87-66-1 + 94-02-0 = 842-01-3
  反应条件:1.1 Catalysts: D-Glucitol,1-Deoxy-1-(Methylamino)-,Sulfate (1:1) (Salt); 6 Min,60 - 70 °C; 70 °C -> Rt1.2 Solvents: Ethanol; Rt1.3 Solvents: Water; Cooled; 10 Min,Cooled
  标题:Meglumine Sulfate Catalyzed Solvent-Free One-Pot Synthesis Of Coumarins Under Microwave And Thermal Conditions
  作者:Moradi,Leila; Rabiei,Khadijeh; Belali,Fateme
  参考文献:Synthetic Communications 日期:2016 卷标:46(15) 页码:1283-1291]
  
  87-66-1 + 94-02-0 = 842-01-3
  反应条件:1.1 Catalysts: Sulfuric Acid,Anhydride With Boric Acid (H3Bo3) (3:1); 25 Min,85 °C
  标题:Silica-Supported Boric Trisulfuric Anhydride As A Novel And Efficient Catalyst For Solvent-Free Synthesis Of Coumarins Via Pechmann Condensation
  作者:Aarhami,Abolfath; Khalafi-Nezhad,Ali; Haghighi,Saghar Mowlazadeh; Bargebid,Rahele; Zare,Abdolkarim; Et Al
  参考文献:Arkivoc (Gainesville 日期:2012 卷标:(9) 页码:111-121]
  
  87-66-1 + 94-02-0 = 842-01-3
  反应条件:1.1 Catalysts: Urea,Ammonium Metatungstate,Zirconium Nitrate Solvents: Water; 400 °C1.2 120 S
  标题:Combustion Synthesized Wo3-Zro2 Nanocomposites As Catalyst For The Solvent-Free Synthesis Of Coumarins
  作者:Naik,Mallari A.; Mishra,Braja Gopal; Dubey,Amit
  参考文献:Colloids And Surfaces 日期:2008 卷标:317(1-3) 页码:234-238]
  
  87-66-1 + 94-02-0 = 842-01-3
  反应条件:1.1 Catalysts: Tin Tetrachloride; 10 Min,25 °C
  标题:A Simple And Efficient Protocol For The Synthesis Of Substituted Coumarins Catalyzed By Stannic(Iv) Chloride Under Solvent-Free Condition
  作者:Naik,Mallari A.; Mishra,Braja Gopal; Dubey,Amit
  参考文献:Reaction Kinetics And Catalysis Letters 日期:2007 卷标:91(1) 页码:169-175]
  
  87-66-1 + 94-02-0 = 842-01-3
  反应条件:1.1 Catalysts: Sulfuric Acid (Silica-Supported); 7 Min
  标题:Coumarin Synthesis Via Pechmann Condensation On Silica-Supported Sulfuric Acid Under Microwave Irradiation
  作者:Rad-Moghadam,Kurosh; Montazeri,Nasser
  参考文献:Asian Journal Of Chemistry 日期:2009 卷标:21(1) 页码:499-503]
  
  87-66-1 + 94-02-0 = 842-01-3
  反应条件:1.1 Catalysts: P-Toluenesulfonic Acid; 10 Min,Rt; 80 Min,Rt
  标题:Modified Pechmann Condensation Using Grinding Technique Under Solvent-Free Condition At Room Temperature
  作者:Sharma,Dinesh; Kumar,Suresh; Makrandi,J. K.
  参考文献:Green Chemistry Letters And Reviews 日期:2011 卷标:4(2) 页码:127-129]
  
  87-66-1 + 94-02-0 = 842-01-3
  反应条件:1.1 Catalysts: P-Toluenesulfonic Acid; 30 S; < 20 Min
  标题:Microwave-Initiated Reactions. Pechmann Coumarin Synthesis,Biginelli Reaction,And Acylation
  作者:Manhas,Maghar S.; Ganguly,Subhendu N.; Mukherjee,Somdatta; Jain,Amit K.; Bose,Ajay K.
  参考文献:Tetrahedron Letters 日期:2006 卷标:47(14) 页码:2423-2425]
  
  87-66-1 + 94-02-0 = 842-01-3
  反应条件:1.1 Catalysts: Sulfuric Acid (Silica-Supported); 5 Min,Rt; 10 Min,Rt
  标题:A Facile Synthesis Of 2H-Chromen-2-Ones Via Pechmann Condensation Under Solvent Free Conditions Using Grinding Technique
  作者:Sharma,Dinesh; Kumar,Surender
  参考文献:Green Processing And Synthesis 日期:2013 卷标:2(2) 页码:151-155]
  
  87-66-1 + 94-02-0 = 842-01-3
  反应条件:1.1 Catalysts: Molybdate(2-),Dioxobis[sulfato(2-)-Ko]-,Hydrogen (1:2),(T-4)-; 5 Min,40 - 50 °C
  标题:Solvent-Free One-Pot Synthesis Of Coumarins Using Molybdate Sulfuric Acid As Highly Efficient Catalyst
  作者:Moradi,Leila; Belali,Fatame
  参考文献:Journal Of The Iranian Chemical Society 日期:2015 卷标:12(11) 页码:1927-1934]
  
  87-66-1 + 94-02-0 = 842-01-3
  反应条件:1.1 Catalysts: Ceric Ammonium Nitrate; 3 Min
  标题:Ceric Ammonium Nitrate (Can): An Efficient Catalyst For The Coumarin Synthesis Via Pechmann Condensation Using Conventional Heating And Microwave Irradiation
  作者:Reddy,Y. Thirupathi; Sonar,Vijayakumar N.; Crooks,Peter A.; Dasari,Pavan K.; Reddy,P. Narsimha; Et Al
  参考文献:Synthetic Communications 日期:2008 卷标:38(13) 页码:2082-2088]
  
  87-66-1 + 94-02-0 = 842-01-3
  反应条件:1.1 Catalysts: Zirconium Chloride (Zrcl4); 10 Min,Rt
  标题:An Efficient Zrcl4-Catalyzed One-Pot Solvent-Free Protocol For The Synthesis Of 4-Substituted Coumarins
  作者:Sharma,G. V. M.; Reddy,J. Janardhan; Lakshmi,P. Sree; Krishna,P. Radha
  参考文献:Tetrahedron Letters 日期:2005 卷标:46(36) 页码:6119-6121]
  
  314743-20-9 = 842-01-3
  反应条件:1.1 Reagents: Trifluoroacetic Acid Solvents: Dichloromethane; 2 H,50 °C
  标题:Synthesis And Anticancer Activity Of 7,8-Dihydroxy-4-Arylcoumarins
  作者:Wu,Jianrui; Peng,Ting; Chen,Fang; Leng,Yixin; Tong,Linjiang; Et Al
  参考文献:Letters In Drug Design & Discovery 日期:2015 卷标:12(5) 页码:366-373]
  
  87-66-1 + 94-02-0 = 842-01-3
  反应条件:1.1 Catalysts: Titania (Dodecyl-Sulfated Silica-Supported) Solvents: Water; 8 H,Reflux
  标题:Nano-Tio2 On Dodecyl-Sulfated Silica: As An Efficient Heterogeneous Lewis Acid-Surfactant-Combined Catalyst (Hlasc) For Reaction In Aqueous Media
  作者:Khalafi-Nezhad,Ali; Mowlazadeh Haghighi,Saghar; Panahi,Farhad
  参考文献:Acs Sustainable Chemistry & Engineering 日期:2013 卷标:1(8) 页码:1015-1023]
  
  87-66-1 + 94-02-0 = 842-01-3
  反应条件:1.1 Catalysts: Tin Tetrachloride; 3 H,120 °C
  标题:Sncl4 Grafted On Silica Gel: An Efficient Catalyst For Solvent-Free Synthesis Of Coumarins Via The Pechmann Condensation
  作者:Sun,Rui; Gao,Yanjuan; Ma,Ying; Yang,Guangde; Li,Yiping
  参考文献:Journal Of The Iranian Chemical Society 日期:2017 卷标:14(3) 页码:737-742]
  
  87-66-1 + 94-02-0 = 842-01-3
  反应条件:1.1 Catalysts: Copper Bromide (Cubr2); 20 Min,80 °C
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  作者:Wang,Yi; Xu,Feng; Tian,You-Ping; Li,Hui-Li; Wang,Jian-Jun
  参考文献:Journal Of Chemical Research 日期:2009 卷标:(6) 页码:339-341]
  
  94-02-0 + 525-52-0 = 842-01-3
  反应条件:1.1 Catalysts: Perchloric Acid; Rt; 6 - 8 H,Rt
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  作者:Xia,Yangliu; Chen,Chen; Liu,Yong; Ge,Guangbo; Dou,Tongyi; Et Al
  参考文献:Molecules 日期:2018 卷标:23(10) 页码:2476/1-2476/13]
  
  87-66-1 + 94-02-0 = 842-01-3
  反应条件:1.1 Catalysts: Zinc,Titania; 4 H,110 °C
  标题:Heterogeneously Catalyzed Pechmann Condensation Employing The Tailored Zn0.925Ti0.075O Nps: Synthesis Of Coumarin
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  参考文献:Acs Omega 日期:2019 卷标:4(5) 页码:8522-8527]
  
  87-66-1 + 94-02-0 = 842-01-3
  反应条件:1.1 Catalysts: Lithium Bromide; 25 Min,75 °C
  标题:Libr-Mediated,Solvent Free Von Pechmann Reaction: Facile And Efficient Method For The Synthesis Of 2H-Chromen-2-Ones
  作者:Kumar,Sanjay; Saini,Anil; Sandhu,Jagir S.
  参考文献:Arkivoc (Gainesville 日期:2007 卷标:(15) 页码:18-23

海关参考信息

• 2907210001-间苯二酚
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  2908999090-其他酚的硝化衍生物
  2918290000-其他含酚基羧酸
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