CAS: 96-99-1; 4-Chloro-3-Nitrobenzoic Acid

• 英文名称4-Chloro-3-Nitrobenzoic Acid
• 中文名称4-氯-3-硝基苯甲酸
• IUPAC名称4-chloro-3-nitrobenzoic acid
• 其它别名3-Nitro-4-chlorobenzoic acid; 4-Chloro-3-nitrobenzoic acid
• CAS编号96-99-1
• MFCD编号:MFCD00007079
• EINECS号:202-550-9
• FDA UNII编号:0MLZ915Q9K
• 分子式:C7H4ClNO4
• 分子量:201.56
• 产品CID: 2019656
• 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
• 产品信息参考
• InChIKey: DFXQXFGFOLXAPO-UHFFFAOYSA-N
• InChI=1S/C7H4ClNO4/c8-5-2-1-4(7(10)11)3-6(5)9(12)13/h1-3H,(H,10,11)…
• 计算化学: 氢键受体数4.0氢键供体数1.0可旋转键数1.0

物理性质

• 熔点180-183  °C(文献)
• 沸点371.6±27.0 °C at 760 mmHg
• 闪点178.5±23.7 °C
• 密度1.6±0.1 g/cm3
• pKa:3.35±0.10(预测)
• PSA:83.12
• LogP:2.37
• 折射率1.628
• 蒸汽压0.0±0.9 mmHg at 25°C
• 溶解性342.7Mg/l(Temperature Not Stated)
• 外观形态淡黄色至奶油色粉末
• 储存条件密封, 常温干燥保存
• 产品应用有机合成中间体,用于染料和医药的生产制造药物甲基咪唑.
• 性质描述浅黄色结晶性粉末.熔点181-182°C(183°C),相对密度(18/4°C)1.645.易溶于热水,溶于醇.

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
  皮肤致敏 类别1B
  严重眼刺激 类别2A
  呼吸道致敏 类别1
  皮肤致敏 类别1
• 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.
  H317 |可能引起皮肤过敏反应.
  H334 |吸入可能引起过敏或哮喘症状或呼吸困难.
• 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
• 安全声明26-24/25-36
• 危险类别码36/37/38
• WGK Germany2

欧盟法规

上下游产品

合成工艺路线路线简述

• 74-11-3 = 96-99-1
  反应条件:1.1 Reagents: Sulfuric Acid,Nitric Acid; 2.5 Min,25 °C
  标题:Process And Device For Selective Nitration Of P-Chlorobenzoic Acid
  参考文献:China]
  
  74-11-3 = 96-99-1
  反应条件:1.1 Reagents: Sulfuric Acid,Nitric Acid Solvents: 1,2-Dichloroethane,Water; 20 - 65 °C; 55 - 65 °C; 70 - 75 °C; Rt -> 25 °C
  标题:Synthesis Of Poly(2,5-Benzimidazole)
  参考文献:India]
  
  74-11-3 = 96-99-1
  反应条件:1.1 Reagents: Sulfuric Acid,Nitric Acid
  标题:Synthesis And Application Of Alkali Clearable Disperse Dyes Derived From Alkyl 4-Amino-3-Nitrobenzoates
  作者:Kang,Min Koo; Lee,Bum Hoon; Jaung,Jae Yun
  参考文献:Journal Of The Korean Fiber Society 日期:2001 卷标:38(8) 页码:403-409]
  
  74-11-3 = 96-99-1
  反应条件:1.1 Reagents: Fuming Nitric Acid; 1 H,Heated
  标题:Synthesis Of 1-Heterocyclic Aminomethyl-3-(4'-Anilino-3'-Nitrobenzoyl Hydrazono)-2-Indolinones As Antifilarial And Cns Active Agents
  作者:Beg,M. S. J.; Gupta,S. P.
  参考文献:Asian Journal Of Chemistry 日期:2011 卷标:23(4) 页码:1569-1572]
  
  74-11-3 = 96-99-1
  反应条件:1.1 Reagents: Fuming Nitric Acid Solvents: Water; 1 H,Heated; Cooled1.2 Reagents: Water
  标题:Synthesis Of 1-(N-Substituted-Carboxamido-2-Aminophenyl)-4-Methyl-Piperazines: D.E.C. Analogs And Their Antifilarial Activity-Ii
  作者:Beg,M. S. J.; Singh,B. N.; Raj,Prem
  参考文献:Asian Journal Of Chemistry 日期:2003 页码:1343-1346]
  
  16588-34-4 = 96-99-1
  反应条件:1.1 Reagents: Hydrogen Peroxide Catalysts: Copper Oxide (Cuo) Solvents: Acetonitrile,Water; 5 H,1 Atm,60 °C
  标题:Bio-Derived Cuo Nanocatalyst For Oxidation Of Aldehyde: A Greener Approach
  作者:Tamuly,Chandan; Saikia,Indranirekha; Hazarika,Moushumi; Das,Manash R.
  参考文献:Rsc Advances 日期:2014 卷标:4(40) 页码:20636-20640]
  
  74-11-3 = 96-99-1 [标题:Reaction Conditions
  标题:Synthesis Of Polynuclear Heterocycles. Part 4. Imidazo[4,5-G][3,1]Benzoxazinones,Imidazo[4,5-G]Quinazolinones,Imidazo[4,5-G]Quinazolinediones,And Imidazo[4,5-F]Indazolinones
  作者:Alkhader,Mohamed A.; Perera,R. Clinton; Sinha,Rajeshwar P.; Smalley,Robert K.
  参考文献:Journal Of The Chemical Society 日期:1979 卷标:(1979) 页码:1056-62]
  
  74-11-3 = 96-99-1
  反应条件:1.1 Reagents: Potassium Nitrate
  标题:Nitration Of Some Substituted Aromatic Compounds With Potassium Nitrate In Polyphosphoric Acid
  作者:Iqbal,Rashid; Rama,Nasim Hasan; Haq,Muhammad Zia Ul; Madhwa,Farag Ali
  参考文献:Journal Of The Chemical Society Of Pakistan 日期:1997 卷标:19(2) 页码:141-144]
  
  22019-49-4 = 96-99-1
  反应条件:1.1 Reagents: Poly(4-Vinylpyridine) Solvents: Toluene; 30 Min,125 °C1.2 Reagents: Sodium Hydroxide Solvents: Ethanol,Water; 2 H,115 °C1.3 Reagents: Amberlyst 15 Solvents: Ethanol
  标题:Preparation Of Arene Carboxylic Acids Via A Polymer-Supported Krohnke Reaction
  作者:Brusotti,Gloria; Habermann,Joerg; Azzolina,Ornella; Collina,Simona
  参考文献:Letters In Organic Chemistry 日期:2006 卷标:3(12) 页码:943-947]
  
  74-11-3 = 96-99-1
  反应条件:1.1 Reagents: Nitric Acid
  标题:Studies On New Process Of Fast Red Kd Base
  作者:Ma,Ying; Meng,Ming-Yang; Tan,Li-Zhe; Yang,Wen-Dong
  参考文献:Jingxi Yu Zhuanyong Huaxuepin 日期:2003 卷标:11(6) 页码:18-19]
  
  96-99-1 = 96-99-1
  反应条件:1.1 Reagents: Cesium Carbonate Solvents: Dimethylformamide; 10 Min,Rt1.2 10 Min,Rt; 24 H,50 °C; 50 °C -> Rt
  标题:Bartoli Indole Synthesis On Solid Supports
  作者:Knepper,Kerstin; Brase,Stefan
  参考文献:Organic Letters 日期:2003 卷标:5(16) 页码:2829-2832]
  
  74-11-3 = 96-99-1
  反应条件:1.1 Reagents: Sulfuric Acid,Nitric Acid; 30 °C; 6 H,35 °C
  标题:Synthesis Of 3-Amino-4-Hydroxyl Benzoic Acid Phosphate
  作者:Quan,Baoxue; Jiang,Wenwei
  参考文献:Journal Of The Chemical Society Of Pakistan 日期:2015 卷标:37(4) 页码:755-759]
  
  74-11-3 = 96-99-1
  反应条件:1.1 Reagents: Sodium Nitrate,Sulfuric Acid; Rt
  标题:Molecular Design,Synthesis And Cell Based Hcv Replicon Assay Of Novel Benzoxazole Derivatives
  作者:Ismail,M. A. H.; Adel,M.; Ismail,N. S. M.; Abouzid,K. A. M.
  参考文献:Drug Research (Stuttgart 日期:2013 卷标:63(3) 页码:109-120]
  
  74-11-3 = 96-99-1
  反应条件:1.1 Reagents: Sulfuric Acid Solvents: Water; 0 °C; 0 °C -> 20 °C1.2 Reagents: Sulfuric Acid,Nitric Acid Solvents: Water; 20 °C; 5 H,60 °C
  标题:Synthesis Of Dabigatran Etexilate
  作者:Xing,Songsong; Wang,Xiaolei; Zhou,Fugang; Su,Xinjie; Du,Yumin
  参考文献:Zhongguo Yiyao Gongye Zazhi 日期:2010 卷标:41(5) 页码:321-325]
  
  74-11-3 = 96-99-1
  反应条件:1.1 Reagents: Hydrochloric Acid,Sulfuric Acid,Nitric Acid Solvents: Dichloromethane; 0 °C; Rt
  标题:Method For Preparing Dabigatran Etexilate Intermediate
  参考文献:China]
  
  74-11-3 = 96-99-1
  反应条件:1.1 Reagents: Nitric Acid
  标题:Synthesis Of A Novel Dicarboxylic Acid Containing Diazacycloheptatriene
  作者:Kamireddy,Audisesha Reddy; Mahalingam,Srinivasan
  参考文献:Chemistry & Industry (London 日期:1989 卷标:(1989) 页码:228-9]
  
  74-11-3 = 96-99-1
  反应条件:1.1 Reagents: Sodium Nitrate Solvents: Acetonitrile; > 1 Min1.2 Catalysts: [29H,31H-Phthalocyanine-C,C,C,C-Tetrasulfonyl Tetrachloridato(2-)-Kn29,Kn30,Kn31...; 2 - 3 H,45 - 50 °C
  标题:Copper Phthalocyanine Tetrasulfonic Acid (Cupcs) As An Efficient Recyclable Catalyst For Aromatic Nitration Using Sodium Nitrate
  作者:Patel,Siddharth S.; Patel,Dhaval B.; Poddar,Akhil K.; Patel,Jitesh B.; Rana,Dharmarajsinh N.; Et Al
  参考文献:Journal Of Molecular Structure 日期:2023 卷标:1280]
  
  74-11-3 = 96-99-1
  反应条件:1.1 Reagents: Fuming Nitric Acid; 1 H,Reflux1.2 Reagents: Water; 0 °C
  标题:Synthesis Of Methyl-4-Anilino-3-Amino/amino-Acetyl Benzoates As Anti-Filarial Agents
  作者:Beg,M. S. J.; Singh,B. N.; Raj,Prem
  参考文献:Asian Journal Of Chemistry 日期:2003 卷标:15(1) 页码:519-522]
  
  74-11-3 = 96-99-1 [标题:Reaction Conditions
  标题:Synthesis Of Flubendazole
  作者:Wang,Baojun; Li,Ping
  参考文献:Yiyao Gongye 日期:1983 卷标:(11) 页码:1-2]
  
  = 96-99-1 [标题:Reaction Conditions
  标题:Optimization And Anti-Inflammatory Evaluation Of Methyl Gallate Derivatives As A Myeloid Differentiation Protein 2 Inhibitor
  作者:Qiu,Yinda; Xiao,Zhongxiang; Wang,Yanyan; Zhang,Dingfang; Zhang,Wenxin; Et Al
  参考文献:Bioorganic & Medicinal Chemistry 日期:2019 卷标:27(20)

海关参考信息

• 2903919090-氯苯
  2905110000-甲醇
  2906210000-苄醇
  2912110000-甲醛
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