CAS: 82104-74-3; 1-Oxo-1,3-Dihydroisobenzofuran-5-Carbonitrile

• 英文名称1-Oxo-1,3-Dihydroisobenzofuran-5-Carbonitrile
• 中文名称5-氰基苯酞
• IUPAC名称1-oxo-1,3-dihydroisobenzofuran-5-carbonitrile
• 其它别名5-氰基苯肽; 5氰基苯酞; 5-Phthalidenitrile
• CAS编号82104-74-3
• MFCD编号:MFCD01072882
• EINECS号:279-900-2
• FDA UNII编号:B8XZJ4L2MB
• 分子式:C9H5NO2
• 分子量:159.14
• 产品CID: 1812740
• 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: XEEGWTLAFIZLSF-UHFFFAOYSA-N
• InChI=1S/C9H5NO2/c10-4-6-1-2-8-7(3-6)5-12-9(8)11/h1-3H,5H2…
• 计算化学: 氢键受体数3.0氢键供体数0.0可旋转键数0.0

物理性质

• 熔点202.2-204°C
• 沸点407.5±45.0 °C at 760 mmHg
• 闪点199.3±15.5 °C
• 密度1.4±0.1 g/cm3
• PSA:50.09
• LogP:1.22868
• 折射率1.607
• 蒸汽压0.0±1.0 mmHg at 25°C
• 溶解性Acetone (Slightly), Chloroform (Slightly), Methanol (Slightly)
• 敏感性按规定使用和贮存的不会分解，避氧化物
• 外观形态白色至淡黄色结晶粉末
• 储存条件密封, 常温干燥保存
• 产品应用医药中间体.制备转移性乳腺癌治疗药西酞普兰的重要中间体.
• 性质描述白色或淡黄色晶体.

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(吸入)
  急性毒性 类别4(经皮)
  急性毒性 类别4(经口)
  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2A
  严重眼刺激 类别2
• 警示词Warning(警告)
• 危险描述H332 |吸入有害.
  H312 |皮肤接触有害.
  H302 |吞咽有害.
  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.
• 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3439
• 危险品标志Xn,Xi
• 安全声明36/37-36-26
• 危险类别码20/21/22-36/37/38
• WGK Germany3

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 5-Cyanophthalide 主要起始原料 265137-37-9
• 1446757-51-2 = 82104-74-3 + 89877-62-3
  反应条件:1.1 Reagents: Potassium Peroxymonosulfate Sulfate (2Khso5.Khso4.K2So4) Catalysts: 2-Iodo-3,4,5,6-Tetramethylbenzoic Acid Solvents: Acetonitrile,Water; 8 H,30 °C
  标题:Facile Organocatalytic Domino Oxidation Of Diols To Lactones By In Situ-Generated Tetme-Ibx
  作者:Jhulki,Samik; Seth,Saona; Mondal,Manas; Moorthy,Jarugu Narasimha
  参考文献:Tetrahedron 日期:2014 卷标:70(13) 页码:2286-2293]
  
  64169-34-2 = 82104-74-3
  反应条件:1.1 Reagents: Poly(Methylhydrosiloxane) Catalysts: Nickel Dichloride,1,1′-(9,9-Dimethyl-9H-Xanthene-4,5-Diyl)Bis[1,1-Diphenylphosphine] Solvents: Dimethylformamide; 20 H,90 °C
  标题:Air-Tolerant Nickel-Catalyzed Cyanation Of (Hetero)Aryl Halides Enabled By Polymethylhydrosiloxane,A Green Reductant
  作者:Hethcox,J. Caleb; Et Al
  参考文献:Journal Of Organic Chemistry 日期:2022 卷标:87(7) 页码:4951-4954]
  
  65399-05-5 = 82104-74-3
  反应条件:1.1 Reagents: Hydrochloric Acid Solvents: Water; Rt -> 50 °C1.2 Reagents: Zinc Carbonate Solvents: Water; 50 °C1.3 50 °C; 50 °C -> 0 °C1.4 Reagents: Sodium Nitrite Solvents: Water; 0 °C1.5 Reagents: Sodium Bicarbonate,Cuprous Cyanide Solvents: Water; 2 °C; 2 °C; 0 °C; 0 °C -> Rt; Rt; Ph 8,Rt -> 60 °C1.6 Reagents: Sulfuric Acid Solvents: Water; 60 °C; 60 °C -> Rt1.7 Solvents: Ethyl Acetate,Water; Rt1.8 Reagents: Sodium Carbonate Solvents: Water; Ph 7,Rt
  标题:Method For Producing High-Purity Citalopram Via Grignard And Cyclization Reactions
  参考文献:Hungary]
  
  64169-34-2 + 86164-70-7 = 82104-74-3
  反应条件:1.1 Reagents: Zinc Catalysts: Nickel,(2,2′-Bipyridine-Kn1,Kn1′)Dibromo-,(Sp-4-2)- Solvents: Dimethylacetamide; 2 Min,Rt; 16 H,80 °C; 80 °C -> Rt1.2 Reagents: Sodium Bicarbonate Solvents: Water; Rt
  标题:Ni-Catalyzed Reductive Cyanation Of Aryl Halides And Phenol Derivatives Via Transnitrilation
  作者:Mills,L. Reginald; Et Al
  参考文献:Journal Of The American Chemical Society 日期:2019 卷标:141(49) 页码:19257-19262]
  
  1975-53-7 = 82104-74-3
  反应条件:1.1 Reagents: Sodium Bromate Catalysts: Magnesium Chloride Solvents: Acetonitrile; 18 H,Rt
  标题:Visible Light-Promoted Magnesium,Iron,And Nickel Catalysis Enabling C(Sp3)-H Lactonization Of 2-Alkylbenzoic Acids
  作者:Li,Sasa; Et Al
  参考文献:Organic Letters 日期:2021 卷标:23(15) 页码:5842-5847]
  
  64169-34-2 + 14906-59-3 = 82104-74-3
  反应条件:1.1 Catalysts: 4,4′-Dimethyl-2,2′-Bipyridine,Nickel Dichloride Solvents: Dimethylacetamide; 3 H,Rt1.2 Reagents: Trifluoroacetic Anhydride,Zinc,Sodium Iodide,Potassium Fluoride Solvents: Dimethylacetamide; 0 °C; 36 H,60 °C
  标题:Nickel-Catalyzed Cyanation Of Aryl Halides And Hydrocyanation Of Alkynes Via C-Cn Bond Cleavage And Cyano Transfer
  作者:Chen,Hui; Et Al
  参考文献:Acs Catalysis 日期:2020 卷标:10(2) 页码:1397-1405]
  
  1027823-65-9 = 82104-74-3
  反应条件:1.1 Reagents: Silica Catalysts: Sulfuric Acid Solvents: Dichloromethane; 10 Min1.2 10 Min1.3 Catalysts: Potassium Dichromate; Overnight,Rt1.4 Reagents: Sodium Bicarbonate; 1 - 2 H,Rt
  标题:A Quick One-Pot Synthesis Of Lactones From Cyclic Ethers Using Silica Mediated Potassium Dichromate
  作者:Reddy,K. Chennakesava; Et Al
  参考文献:Heterocyclic Letters 日期:2020 卷标:10(4) 页码:603-608]
  
  227954-90-7 = 82104-74-3
  反应条件:1.1 Reagents: Ammonium Hydroxide Solvents: Tetrahydrofuran,Water; 30 Min,Cooled2.1 Reagents: Thionyl Chloride Catalysts: Dimethylformamide Solvents: Toluene; 6 H,Rt -> 75 °C; 75 °C -> Rt
  标题:Synthesis Of 5-(Chlorocarbonyl)Phthalide
  作者:Wang,Jingwei; Et Al
  参考文献:Heilongjiang Yiyao 日期:2009 卷标:22(4) 页码:499-500]
  
  4792-29-4 = 82104-74-3
  反应条件:1.1 Reagents: Thionyl Chloride; 8 H,Reflux1.2 Reagents: Ammonium Hydroxide Solvents: Water1.3 Reagents: Sulfolane,Thionyl Chloride Solvents: Toluene; 5 H,Reflux
  标题:Synthesis Of Citalopram Hydrobromide
  作者:Wu,Qiuye; Et Al
  参考文献:Zhongguo Yiyao Gongye Zazhi 日期:2005 卷标:36(1) 页码:6-8]
  
  85118-25-8 = 82104-74-3
  反应条件:1.1 Reagents: Thionyl Chloride Catalysts: Dimethylformamide Solvents: Toluene; 6 H,Rt -> 75 °C; 75 °C -> Rt
  标题:Synthesis Of 5-(Chlorocarbonyl)Phthalide
  作者:Wang,Jingwei; Et Al
  参考文献:Heilongjiang Yiyao 日期:2009 卷标:22(4) 页码:499-500]
  
  333333-34-9 = 82104-74-3
  反应条件:1.1 Reagents: Hydroxyamine Hydrochloride Solvents: Formic Acid; 40 Min,Reflux
  标题:New Synthesis Of 5-Cyanophthalide
  作者:Fu,Tao; Et Al
  参考文献:Zhongguo Yaoye 日期:2011 卷标:20(18) 页码:24-25]
  
  65399-05-5 = 82104-74-3
  反应条件:1.1 Reagents: Cuprous Cyanide Solvents: Water1.2 Reagents: Sodium Nitrite,Hydrochloric Acid Solvents: Water; 0 - 5 °C; 30 Min,0 - 5 °C; 30 Min,Rt; Rt -> 50 °C
  标题:Synthesis Of 5-Cyanophthalide
  作者:Liu,Yaru; Et Al
  参考文献:Huaxue Yu Shengwu Gongcheng 日期:2006 卷标:23(6) 页码:17-18]
  
  64169-34-2 = 82104-74-3
  反应条件:1.1 Solvents: Dimethylformamide; 6 H,Reflux
  标题:Synthesis Of 5-Cyanoisobenzofuran-1-Ketone As Intermediate Of Citalopram
  作者:Wu,Weiming; Et Al
  参考文献:Zhongguo Yaoye 日期:2011 卷标:20(17) 页码:6-7

海关参考信息

• 2906210000-苄醇
  2912110000-甲醛
  2912210000-苯甲醛
  2915110000-甲酸
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• 详情请参考：📖 海关编码查询和海关进出口税则

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
• ➥ Globally Harmonized System
• ➥ REACH监管