CAS: 939-80-0; 4-Chloro-3-Nitrobenzonitrile

• 英文名称4-Chloro-3-Nitrobenzonitrile
• 中文名称4-氯-3-硝基苯甲腈
• IUPAC名称4-chloro-3-nitrobenzonitrile
• 其它别名4-Chloro-3-Nitrobenzonitrile,
• CAS编号939-80-0
• MFCD编号:MFCD00016987
• EINECS号:213-364-2
• FDA UNII编号:LN9NCA5P2M
• 分子式:C7H3ClN2O2
• 分子量:182.56
• 产品CID: 1984398
• 产品分类有机原料 → 烃类化合物及其衍生物 → 烃类硝化物

• 相似结构搜索
• InChIKey: XBLPHYSLHRGMNW-UHFFFAOYSA-N
• InChI=1S/C7H3ClN2O2/c8-6-2-1-5(4-9)3-7(6)10(11)12/h1-3H…
• 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98-100  °C(文献)
• 沸点284.8±25.0 °C at 760 mmHg
• 闪点126.0±23.2 °C
• 密度1.5±0.1 g/cm3
• PSA:69.61
• LogP:1.5
• 折射率1.599
• 蒸汽压0.0±0.6 mmHg at 25°C
• 溶解性Slightly Soluble In Water
• 敏感性常温常压下稳定，避免强氧化物接触
• 外观形态白色至淡黄色至绿色粉末至晶体
• 储存条件密封, 常温干燥保存
• 产品应用该化合物用于合成3-NITRO-4-THIOCYANOBENZONITRYL.
• 性质描述熔点 98-100°C

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(吸入)
  急性毒性 类别4(经皮)
  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.
  H332 |吸入有害.
  H312 |皮肤接触有害.
  H302 |吞咽有害.
• 防范说明P261-P264-P271-P280-P302+P352-P305+P351+P338
• UN编号NONH for all modes of transport
• 危险品标志Xi,Xn
• 安全声明26-36-36/37
• 危险类别码36/37/38-20/21/22
• WGK Germany2

欧盟法规

上下游产品

合成工艺路线路线简述

• 623-03-0 = 939-80-0
  反应条件:1.1 Reagents: Sulfuric Acid,Nitric Acid Solvents: Methanol,Water; 30 S,30 °C
  标题:Method For Synthesizing 4-Chloro-3-Nitrobenzonitrile By Utilizing Microchannel Reactor
  参考文献:China]
  
  623-03-0 = 939-80-0
  反应条件:1.1 Reagents: Sulfuric Acid Solvents: Water; Rt -> 0 °C1.2 Reagents: Potassium Nitrate; 0 °C; 2 H,Cooled; Overnight,Rt1.3 Reagents: Water; 0.5 H,Cooled
  标题:4-(4-Methoxybenzylamino)-3-(5-Nitro-4-Thiocyanatopyrimidin-2-Ylamino)Benzonitrile,Its Preparation Method And Application For Synthesis Of 2-(6-Cyanobenzimidazolyl)-5-Nitro-Pyrimidin-4-Yl Thiocyanate
  参考文献:China]
  
  13943-58-3 + 2065138-34-1 = 939-80-0
  反应条件:1.1 Reagents: Sodium Carbonate Catalysts: Tetrakis(Triphenylphosphine)Palladium Solvents: Dimethylformamide; 3 H,40 °C
  标题:Palladium-Catalyzed Cyanation Under Mild Conditions: A Case Study To Discover Appropriate Substrates Among Halides And Pseudohalides
  作者:Rajendra,Merla Arjuna; Sunil,K.; Sajith,Ayyiliath Meleveetil; Joy,Muthipeedika Nibin; Bakulev,Vasiliy A.; Et Al
  参考文献:Synlett 日期:2020 卷标:31(16) 页码:1629-1633]
  
  55912-20-4 = 939-80-0
  反应条件:1.1 Reagents: Ammonia,Oxygen Catalysts: Iron Oxide (Fe2O3) (Reaction Product With Vulcan Xc72R And 1,10-Phenanthroline) Solvents: 2-Methyl-2-Butanol,Water; 26 H,5 Bar,130 °C
  标题:Green Synthesis Of Nitriles Using Non-Noble Metal Oxides-Based Nanocatalysts
  作者:Jagadeesh,Rajenahally V.; Junge,Henrik; Beller,Matthias
  参考文献:Nature Communications 日期:2014 卷标:5]
  
  16588-34-4 = 939-80-0
  反应条件:1.1 Catalysts: Ammonium Acetate,Hydroxyamine Hydrochloride,Melamine Resin; 3 Min,Heated
  标题:Microwave-Assisted,Solvent-Free,One-Pot Synthesis Of Nitriles From Aryl Aldehydes On Melamine Formaldehyde As Solid Support
  作者:Rezaei,Ramin; Mohammadi,Mohammad Kazem; Rastin,Neda
  参考文献:Chinese Journal Of Chemistry 日期:2010 卷标:28(6) 页码:993-996]
  
  623-03-0 = 939-80-0
  反应条件:1.1 Reagents: Nitronium Tetrafluoroborate Solvents: Acetonitrile; 0 °C; 20 H,Rt1.2 Reagents: Water; Cooled
  标题:Preparation Of Pyrrolidine Derivatives As Antibacterial Agents For Treatment Of Infectious Disease
  参考文献:India]
  
  75-12-7 + 16588-24-2 = 939-80-0
  反应条件:1.1 Reagents: Cyanuric Chloride,Potassium Carbonate Catalysts: Triphenylphosphine,Palladium Solvents: Formamide; 10 Min,25 - 30 °C; 12 H,130 °C
  标题:Palladium-Catalyzed Cyanation Of Aryl Halides Using Formamide And Cyanuric Chloride As A New "Cn" Source
  作者:Niknam,Esmaeil; Panahi,Farhad; Khalafi-Nezhad,Ali
  参考文献:European Journal Of Organic Chemistry 日期:2020 卷标:2020(18) 页码:2699-2707]
  
  13943-58-3 + 89-61-2 = 939-80-0
  反应条件:1.1 Reagents: Sodium Carbonate Catalysts: Palladium,α-Cyclodextrin,Polymer With 1,1′-Methylenebis[4-Isocyanatobenzene] Solvents: Dimethylformamide,Water; Rt -> 120 °C1.2 18 H,120 °C
  标题:Immobilized Palladium Nanoparticles On A Cyclodextrin-Polyurethane Nanosponge (Pd-Cd-Pu-Ns): An Efficient Catalyst For Cyanation Reaction In Aqueous Media
  作者:Khajeh Dangolani,Soheila; Sharifat,Sara; Panahi,Farhad; Khalafi-Nezhad,Ali
  参考文献:Inorganica Chimica Acta 日期:2019 卷标:494 页码:256-265]
  
  623-03-0 = 939-80-0
  反应条件:1.1 Reagents: Sulfuric Acid,Nitric Acid Solvents: Acetic Acid,Water; Rt; 30 Min,Rt
  标题:Imidazole Derivative As Antiviral Agent And Pharmaceutical Application Thereof
  参考文献:China]
  
  623-03-0 = 939-80-0
  反应条件:1.1 Reagents: Sulfuric Acid,Nitric Acid
  标题:Alkaline Soil Degradation And Crop Safety Of 5-Substituted Chlorsulfuron Derivatives
  作者:Wu,Lei; Hua,Xue-Wen; Li,Yong-Hong; Wang,Zhong-Wen; Zhou,Sha; Et Al
  参考文献:Molecules 日期:2022 卷标:27(10)]
  
  = 939-80-0 [标题:Reaction Conditions
  标题:Synthesis,Crystal Growth And Structure Of N-(4-Cyano-2-Nitrophenyl)-L-Serine And Investigation Of Shg Activity
  作者:Zhao,X. M.; Chen,X.; Cheng,L. B.; Hu,N. H.; Jia,H. Q.; Et Al
  参考文献:Molecular Crystals And Liquid Crystals Science And Technology 日期:1998 卷标:325 页码:7-11]
  
  16588-06-0 = 939-80-0
  反应条件:1.1 Reagents: Phosphorus Oxychloride Solvents: Dimethylformamide; < 25 °C; 10 Min,< 25 °C1.2 6 H,60 °C
  标题:Novel Synthesis Of 3,4-Diaminobenzonitrile
  作者:Sun,Ya-Wei; Duan,Gui-Yun; Liu,Jun-Zhi; Meng,Li-Juan; Wang,Jian-Wu
  参考文献:Huaxue Shiji 日期:2006 卷标:28(2) 页码:124-125]
  
  623-03-0 = 939-80-0
  反应条件:1.1 Reagents: Sulfuric Acid,Fuming Nitric Acid Solvents: Acetic Acid,Water; 20 Min,Rt; 3 H,Rt1.2 Reagents: Water; Cooled
  标题:Preparation Of 3,4-Difluorobenzonitrile
  作者:Wang,Xiaofeng; Chen,Hongbiao; Li,Chunming; Shen,Litao; Lin,Yuanbin
  参考文献:Zhongguo Yiyao Gongye Zazhi 日期:2008 卷标:39(11) 页码:814-815]
  
  16588-06-0 = 939-80-0
  反应条件:1.1 Reagents: Benzamide,Phosphorus Pentoxide
  标题:A Mild And Efficient Procedure For Dehydration Of Primary Carboxamides To Nitriles By Silyl Sulfonyl Polyphosphates
  作者:Rao,C. Someswara; Rambabu,M.; Srinivasan,P. S.
  参考文献:Synthetic Communications 日期:1989 卷标:19(7-8) 页码:1431-6]
  
  623-03-0 = 939-80-0
  反应条件:1.1 Reagents: Sulfuric Acid,Potassium Nitrate; 0 °C; 3 H,3 - 5 °C1.2 Solvents: Water; Cooled
  标题:Development Of Highly Active Anti-Pneumocystis Bisbenzamidines: Insight Into The Influence Of Selected Substituents On The In Vitro Activity
  作者:Maciejewska,D.; Zabinski,J.; Rezler,M.; Kazmierczak,P.; Collins,M. S.; Et Al
  参考文献:Medchemcomm 日期:2017 卷标:8(10) 页码:2003-2011]
  
  623-03-0 = 939-80-0
  反应条件:1.1 Reagents: Sulfuric Acid,Nitric Acid
  标题:Synthesis And Structure-Activity Relationship Of New Cephalosporins With Amino Heterocycles At C-7. Dependence Of The Antibacterial Spectrum And β-Lactamase Stability On The Pka Of The C-7 Heterocycle
  作者:Jung,F.; Delvare,C.; Boucherot,D.; Hamon,A.; Ackerley,N.; Et Al
  参考文献:Journal Of Medicinal Chemistry 日期:1991 卷标:34(3) 页码:1110-16]
  
  623-03-0 = 939-80-0
  反应条件:1.1 Reagents: Sulfuric Acid Catalysts: Potassium Nitrate
  标题:Analogs Of 1,5-Bis(4-Amidinophenoxy)Pentane (Pentamidine) In The Treatment Of Experimental Pneumocystis Carinii Pneumonia
  作者:Tidwell,Richard R.; Jones,Susan Kilgore; Geratz,J. Dieter; Ohemeng,Kwasi A.; Cory,Michael; Et Al
  参考文献:Journal Of Medicinal Chemistry 日期:1990 卷标:33(4) 页码:1252-7]
  
  16588-06-0 = 939-80-0 [标题:Reaction Conditions
  标题:Azo Dyes
  参考文献:Federal Republic Of Germany]
  
  = 939-80-0 [标题:Reaction Conditions
  标题:Structure-Activity Relationships Of Alkyl- And Alkoxy-Substituted 1,4-Dihydroquinoxaline-2,3-Diones: Potent And Systemically Active Antagonists For The Glycine Site Of The Nmda Receptor
  作者:Cai,Sui Xiong; Kher,Sunil M.; Zhou,Zhang-Lin; Ilyin,Victor; Espitia,Stephen A.; Et Al
  参考文献:Journal Of Medicinal Chemistry 日期:1997 卷标:40(5) 页码:730-738

海关参考信息

• 2902300000-甲苯
  2903919090-氯苯
  2903991000-对氯甲苯
  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。
• 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