CAS: 867367-02-0; 4-Fluoro-3,5-Dimethylbenzonitrile

• 英文名称4-Fluoro-3,5-Dimethylbenzonitrile
• 中文名称3,5-二甲基-4-氟苯腈
• IUPAC名称4-fluoro-3,5-dimethylbenzonitrile
• 其它别名4-氟-3,5-二甲基苯腈; 3,5-Dimethyl-4-Fluorobenzonitrile
• CAS编号867367-02-0
• MFCD编号:MFCD09832248
• EINECS号:983-725-3
• 分子式:C9H8FN
• 分子量:149.16
• 产品CID: 1870758
• 产品分类有机原料→分子砌块→芳环类化合物→苯类化合物

• 相似结构搜索
• InChIKey: GBFXDVCTTXEAQJ-UHFFFAOYSA-N
• InChI=1S/C9H8FN/c1-6-3-8(5-11)4-7(2)9(6)10/h3-4H,1-2H3…
• 计算化学: 氢键受体数1.0氢键供体数0可旋转键数0

物理性质

• 熔点89-92 °C
• 沸点248.3±35.0 °C at 760 mmHg
• 闪点112.3±16.2 °C
• 密度1.1±0.1 g/cm3
• PSA:23.79
• LogP:2.31422
• 折射率1.505
• 蒸汽压0.0±0.5 mmHg at 25°C
• 外观形态白色至类白色固体
• 储存条件密封, 常温干燥保存

MSDS等安全信息

• GHS符号GHS07
• 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
• 警示词Warning
• 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
• 危险品标志Xi

欧盟法规

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合成工艺路线路线简述

• 7321-55-3 + 99725-44-7 = 867367-02-0
  反应条件:1.1 Reagents: Butyllithium Solvents: Tetrahydrofuran,Hexane; -78 °C; 5 Min,-78 °C1.2 Solvents: Tetrahydrofuran; -78 °C; 1 H,-78 °C -> Rt1.3 Reagents: Ammonium Chloride Solvents: Water; Rt
  标题:1,4-Dicarbofunctionalization Of 4-Fluoroaryl Grignard And Lithium Reagents With Disubstituted Malononitriles
  作者:Malapit,Christian A.; Et Al
  参考文献:Journal Of Organic Chemistry 日期:2017 卷标:82(9) 页码:4993-4997]
  
  443-88-9 = 867367-02-0
  反应条件:1.1 Reagents: Bis(Pinacolato)Diborane Catalysts: Bis[(1,2,5,6-η)-1,5-Cyclooctadiene]Di-μ-Methoxydiiridium,4,4′-Bis(1,1-Dimethylethyl)-2,2′-Bipyridine Solvents: Tetrahydrofuran; 16 H,80 °C; 80 °C -> Rt1.2 Catalysts: Cupric Nitrate,Cesium Fluoride Solvents: Methanol,Water; 3 H,100 °C; 100 °C -> Rt
  标题:Cyanation Of Arenes Via Iridium-Catalyzed Borylation
  作者:Liskey,Carl W.; Et Al
  参考文献:Journal Of The American Chemical Society 日期:2010 卷标:132(33) 页码:11389-11391]
  
  4198-90-7 = 867367-02-0
  反应条件:1.1 Reagents: 1,1,2,2,3,3,4,4,4-Nonafluoro-1-Butanesulfonyl Fluoride,Cesium Fluoride Solvents: Toluene; 24 H,50 °C1.2 Catalysts: Tris(Dibenzylideneacetone)Dipalladium,[3,6-Dimethoxy-2′,4′,6′-Tris(1-Methylethyl)[1,1′-Biphenyl]-2-Yl]Bis(1,1-Dimethyl... Solvents: Toluene; 5 Min,Rt1.3 50 °C; 30 Min,180 °C
  标题:One-Pot,Two-Step,Microwave-Assisted Palladium-Catalyzed Conversion Of Aryl Alcohols To Aryl Fluorides Via Aryl Nonaflates
  作者:Wannberg,Johan; Et Al
  参考文献:Journal Of Organic Chemistry 日期:2013 卷标:78(8) 页码:4184-4189]
  
  955929-58-5 = 867367-02-0
  反应条件:1.1 Reagents: Cesium Fluoride Catalysts: Di-μ-Chlorobis[(1,2,3-η)-1-Phenyl-2-Propen-1-Yl]Dipalladium,[3,6-Dimethoxy-2′,4′,6′-Tris(1-Methylethyl)[1,1′-Biphenyl]-2-Yl]Bis(1,1-Dimethyl... Solvents: Toluene; 20 Min,120 °C
  标题:Accelerating Palladium-Catalyzed C-F Bond Formation: Use Of A Microflow Packed-Bed Reactor
  作者:Noel,Timothy; Et Al
  参考文献:Angewandte Chemie 日期:2011 卷标:50(38) 页码:8900-8903]
  
  443-88-9 = 867367-02-0 + 1806330-91-5
  反应条件:1.1 Reagents: Silver Fluoride Catalysts: Acetylglycine,Palladium Diacetate,3-(Trifluoromethyl)Quinoline Solvents: 1,1,1,3,3,3-Hexafluoro-2-Propanol; 2 Min,Rt; Rt -> 90 °C; 18 H,90 °C
  标题:Dual Ligand-Enabled Nondirected C-H Cyanation Of Arenes
  作者:Chen,Hao; Et Al
  参考文献:Acs Catalysis 日期:2019 卷标:9(3) 页码:1979-1984]
  
  443-88-9 = 867367-02-0 + 1806330-91-5
  反应条件:1.1 Reagents: N-Acetylglycinamide,Silver Fluoride Catalysts: Palladium Diacetate,3-(Trifluoromethyl)Quinoline Solvents: 1,1,1,3,3,3-Hexafluoro-2-Propanol; 2 Min,Rt; 18 H,90 °C
  标题:Dual Ligand-Enabled Nondirected C-H Cyanation Of Arenes
  作者:Chen,Hao; Et Al
  参考文献:Chemrxiv 日期:2018 卷标:1 页码:1-4

海关参考信息

• 2902300000-甲苯
  2926909090-其他腈基化合物
• 💡 提示：海关信息按照顺序优先匹配，如需确认的海关信息，请参考相关资料。
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