CAS: 86404-63-9; 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-Triazol-1-yl)Ethanone

• 英文名称1-(2,4-Difluorophenyl)-2-(1H-1,2,4-Triazol-1-yl)Ethanone
• 中文名称2,4-二氟-α-(1H-1,2,4-三唑基)乙酰苯
• IUPAC名称1-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-yl)ethanone
• 其它别名1-(2,4-Difluorophenyl)-2-(1,2,4-triazol-1-yl)ethanone
• CAS编号86404-63-9
• MFCD编号:MFCD02093825
• EINECS号:617-850-9
• FDA UNII编号:HXI8R9R915
• 分子式:C10H7F2N3O
• 分子量:223.18
• 产品CID: 1865502
• 产品分类有机原料→分子砌块→芳杂环类化合物→三唑类化合物

• 相似结构搜索
• InChIKey: XCHRPVARHBCFMJ-UHFFFAOYSA-N
• InChI=1S/C10H7F2N3O/c11-7-1-2-8(9(12)3-7)10(16)4-15-6-13-5-14-15/h1-3,5-6H,4H2…
• 计算化学: 氢键受体数4.0氢键供体数0.0可旋转键数3.0

物理性质

• 熔点103-107 °C
• 沸点367.6°C at 760 mmHg
• 闪点188.5±30.7 °C
• 密度1.4±0.1 g/cm3
• pKa:2.05±0.10(预测)
• PSA:47.78
• LogP:1.4392
• 折射率1.593
• 蒸汽压0.0±0.9 mmHg at 25°C
• 溶解性Chloroform (Slightly), Methanol (Slightly)
• 敏感性如果遵照规格使用和储存则不会分解，未有已知危险反应
• 外观形态白色至浅棕色固体
• 储存条件2-8°C

MSDS等安全信息

• GHS象形图
• GHS符号GHS07;
  注释: Exclamation mark
• 危险类别皮肤致敏 类别1
  致癌性 类别2
  生殖毒性 类别1B
  急性毒性 类别3(经口)
  特定目标器官毒性-重复接触 类别2
  水生慢性毒性 类别3
  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2
  严重眼刺激 类别2A
• 警示词Warning(警告)
• 危险描述H317 |可能引起皮肤过敏反应.
  H351 |怀疑致癌.
  H360 |可能损害生育能力或胎儿.
  H301 |吞咽会中毒.
  H373 |长期或反复接触可能损害器官.
  H412 |对水生生物有害并具有长期持续影响.
  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NONH for all modes of transport
• 危险品标志Xi,Xn
• 安全声明24/25
• 危险类别码R36/37/38
• WGK Germany3

欧盟法规

上下游产品

合成工艺路线路线简述

• 288-88-0 + 51336-94-8 = 86404-63-9
  反应条件:1.1 Reagents: Potassium Carbonate Solvents: Acetonitrile; 50 Min,85 °C
  标题:Efficient Microwave-Assisted Synthesis Of 1-(1H-Indol-1-Yl)-2-Phenyl-3-(1H-1,2,4-Triazol-1-Yl)Propan-2-Ols As Antifungal Agents
  作者:Lebouvier,Nicolas; Et Al
  参考文献:Tetrahedron Letters 日期:2006 卷标:47(36) 页码:6479-6483]
  
  288-88-0 + 51336-94-8 = 86404-63-9
  反应条件:1.1 Reagents: Potassium Carbonate Solvents: Acetonitrile; 1 - 2 H,Rt -> 80 °C
  标题:Synthesis And Biological Evaluation Of α-Triazolyl Chalcones As A New Type Of Potential Antimicrobial Agents And Their Interaction With Calf Thymus Dna And Human Serum Albumin
  作者:Yin,Ben-Tao; Et Al
  参考文献:European Journal Of Medicinal Chemistry 日期:2014 卷标:71 页码:148-159]
  
  102429-07-2 + 288-88-0 = 86404-63-9
  反应条件:1.1 Reagents: Triethylamine Solvents: Methanol; 3 H,65 °C
  标题:Discovery Of 1,2,3-Selenadiazole Analogues As Antifungal Agents Using A Scaffold Hopping Approach
  作者:Xu,Hang; Et Al
  参考文献:Bioorganic Chemistry 日期:2021 卷标:115]
  
  51336-94-8 + 584-13-4 = 86404-63-9
  反应条件:1.1 Solvents: Isopropanol
  标题:Application Of The Stereoselective Cycloaddition Of Sulfenic Acids With Alkenes In Target Synthesis
  作者:Tisselli,Patrizia
  参考文献:2004]
  
  51336-94-8 + 584-13-4 = 86404-63-9
  反应条件:1.1 Solvents: Isopropanol; Reflux
  标题:Synthesis And Antifungal Studies Of Bis-Mono And Difluorophenacyl Azolium Compounds
  作者:Sundaram,Dhanraj T. S. S.; Et Al
  参考文献:Pharma Chemica 日期:2014 卷标:6(5) 页码:64-69]
  
  79-04-9 + 288-88-0 = 86404-63-9
  反应条件:1.1 Reagents: Aluminum Chloride Solvents: 1,2-Dichloroethane; 7 H,25 °C1.2 Reagents: Sodium Bicarbonate Solvents: Toluene; 4 H,Reflux
  标题:Synthesis And Antifungal Activity Of 1,2,3-Triazole Containing Fluconazole Analogues
  作者:Aher,Nilkanth G.; Et Al
  参考文献:Bioorganic & Medicinal Chemistry Letters 日期:2009 卷标:19(3) 页码:759-763]
  
  154534-83-5 = 86404-63-9
  反应条件:1.1 Solvents: Water; Rt -> 0 °C1.2 Reagents: Hydrochloric Acid Solvents: Water; 0 - 5 °C1.3 Reagents: Sodium Nitrite Solvents: Water; 0 - 5 °C1.4 Solvents: Dichloromethane1.5 Reagents: Ammonium Hydroxide Solvents: Water; Ph 10
  标题:Process For Producing 1-[2-(2,4-Difluorophenyl)-2,3-Epoxypropyl]-1H-1,2,4-Triazole And Its Salts
  参考文献:Hungary]
  
  51336-94-8 + 584-13-4 = 86404-63-9
  反应条件:1.1 Solvents: Isopropanol; Reflux1.2 Reagents: Sodium Nitrite,Hydrochloric Acid Solvents: Water; 0 °C -> Rt
  标题:Design,Synthesis,In Vivo And In Silico Evaluation Of Phenacyl Triazole Hydrazones As New Anticonvulsant Agents
  作者:Dehestani,Leila; Et Al
  参考文献:Bioorganic Chemistry 日期:2018 卷标:78 页码:119-129]
  
  51336-94-8 + 41253-21-8 = 86404-63-9
  反应条件:1.1 Solvents: Acetonitrile; 8 H,Reflux
  标题:Design,Synthesis And Antitrypanosomal Activity Of Some Nitrofurazone 1,2,4-Triazolic Bioisosteric Analogues
  作者:Silva,Fredson T.; Et Al
  参考文献:European Journal Of Medicinal Chemistry 日期:2016 卷标:121 页码:553-560]
  
  4252-78-2 + 288-88-0 = 86404-63-9
  反应条件:1.1 Reagents: Potassium Carbonate Catalysts: Polyethylene Glycol Solvents: Acetonitrile; 4 - 5 H,Reflux
  标题:Study On The New Preparation Of Fluconazole
  作者:Wang,Jian-Xiang
  参考文献:Zhongguo Xiandai Yingyong Yaoxue 日期:2006 卷标:23(1) 页码:35-37]
  
  156570-11-5 + 288-88-0 = 86404-63-9
  反应条件:1.1 Reagents: Sodium Carbonate,Oxygen Catalysts: Tris(2,2′-Bipyridyl)Ruthenium(Ii) Chloride Solvents: Acetonitrile; 36 H,Rt1.2 Solvents: Water; Rt
  标题:Visible-Light-Induced Regioselective Radical Oxo-Amination Of Alkenes With O2 As The Oxygen Source
  作者:Wang,Jiayang; Et Al
  参考文献:Organic Letters 日期:2023 卷标:25(28) 页码:5333-5338]
  
  79-04-9 + 288-88-0 = 86404-63-9
  反应条件:1.1 Reagents: Aluminum Chloride Solvents: 1,2-Dichloroethane; 7 H,25 °C1.2 Reagents: Sodium Bicarbonate Solvents: Toluene; 4 H,Reflux
  标题:Synthesis And Biological Evaluation Of New Fluconazole β-Lactam Conjugates Linked Via 1,2,3-Triazole
  作者:Divse,Jaisingh M.; Et Al
  参考文献:New Journal Of Chemistry 日期:2017 卷标:41(2) 页码:470-479]
  
  79-04-9 + 288-88-0 = 86404-63-9
  反应条件:1.1 Reagents: Aluminum Chloride Solvents: 1,2-Dichloroethane; 7 H,25 °C1.2 Reagents: Sodium Bicarbonate Solvents: Toluene; 4 H,Reflux
  标题:Design And Synthesis Of Fluconazole/bile Acid Conjugate Using Click Reaction
  作者:Pore,Vandana S.; Et Al
  参考文献:Tetrahedron 日期:2006 卷标:62(48) 页码:11178-11186]
  
  = 86404-63-9
  反应条件:1.1 Catalysts: Aluminum Chloride; 5 H,50 °C2.1 Reagents: Sodium Bicarbonate Solvents: Toluene; 5 H,Reflux
  标题:Synthesis And Antifungal Activity Of 1-(1H-1,2,4-Triazole-1-Yl)-2-(2,4-Difluorophenyl)-3-Substituted-2-Propanol
  作者:Zhou,Yu; Et Al
  参考文献:Dier Junyi Daxue Xuebao 日期:2011 卷标:32(7) 页码:754-758

海关参考信息

• 2902600000-乙苯
  2912110000-甲醛
  2912120000-乙醛
  2912210000-苯甲醛
• 💡 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。
• 详情请参考：📖 海关编码查询和海关进出口税则

专利信息

其他信息查阅

• ➥ 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