CAS: 85953-29-3; Methyl 2-Chloro-4-Fluorobenzoate

该化合物是一种多用途芳烃酯,其特点是苯甲酸酯环上含有氯和氟替代物,该化合物是制药和农用化学合成的关键中间体,特别是在开发需要选择性卤化的活性成分方面,其电排替代剂增强了核生殖替代(SNAR)和交叉相交反应的再活性.甲基酯组为通过水解或转基因进一步衍生提供了合成灵活性.分子重量为188.59克/摩尔和纯度通常为97%,在标准的储存条件下显示出良好的稳定性.该化合物的明确界定的晶体结构有利于净化和定性,因此对医学化学的研究应用特别有用.

英文名称Methyl 2-Chloro-4-Fluorobenzoate
中文名称2-氯-4-氟苯甲酸甲酯
IUPAC名称methyl 2-chloro-4-fluorobenzoate
其它别名2-氯-4-氟苯甲酸甲酯(Cas号:85953-29-3); 2-Chloro-4-Fluorobenzoic Acid Methyl Ester
CAS编号85953-29-3
MFCD编号:MFCD00173937
EINECS号:642-654-5
分子式:C8H6ClFO2
分子量:188.58
产品CID: 1859184
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: YZDLPZNWBRBZMZ-UHFFFAOYSA-N
InChI=1S/C8H6ClFO2/c1-12-8(11)6-3-2-5(10)4-7(6)9/h2-4H,1H3…
计算化学: 氢键受体数2.0氢键供体数0.0可旋转键数1.0

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
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.
防范说明P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
危险等级IRRITANT
UN编号1993
危险品标志Xi
安全声明26-36/37/39-37/39
危险类别码36/37/38-36

欧盟法规

C&L通报

上下游产品

methyl 2-chloro-4-nitrobenzoate 2-chloro-4-fluorophenol methyl chloroformate 2-choro-4-fluorobenzoic acid2-cyano-4-fluorobenzoic acid methyl ester 2-chloro-4-(pyrrolidin-1-yl)benzoic acid methyl ester 2-chloro-4-(piperidin-1-yl)benzoic acid methyl ester methyl 2-chloro-4-(3-methylpyrrolidin-1-yl)benzoate

合成工艺路线路线简述

21900-54-9 = 85953-29-3
反应条件:1.1 Reagents: Triethylamine
标题:Novel Synthesis Of 4H-1,4-Benzoxazines
作者:Kudo,Noriaki; Et Al
参考文献:Chemical & Pharmaceutical Bulletin 日期:1996 卷标:44(9) 页码:1663-1668]

2252-51-9 = 85953-29-3
反应条件:1.1 Reagents: Sulfuric Acid Solvents: Methanol; 12 H,Rt -> 90 °C
标题:Visible-Light-Promoted Aerobic Oxidation Of Sulfides And Sulfoxides In Ketone Solvents
作者:Li,Xiaotong; Et Al
参考文献:Tetrahedron 日期:2022 卷标:110]

2252-51-9 = 85953-29-3
反应条件:1.1 Reagents: Sulfuric Acid Solvents: Dimethyl Carbonate; 22 H,25 °C -> 65 °C
标题:Manufacturing Process Development For The Biaryl Ether Fragment Of Nemtabrutinib (Mk-1026)
作者:Deprez,Nicholas R.; Et Al
参考文献:Organic Process Research & Development 日期:2023 卷标:27(11) 页码:1965-1974]

2252-51-9 = 85953-29-3
反应条件:1.1 Reagents: Thionyl Chloride2.1 Reagents: Triethylamine
标题:Novel Synthesis Of 4H-1,4-Benzoxazines
作者:Kudo,Noriaki; Et Al
参考文献:Chemical & Pharmaceutical Bulletin 日期:1996 卷标:44(9) 页码:1663-1668]

21900-54-9 = 85953-29-3
反应条件:1.1 Solvents: Methanol; Overnight,Rt
标题:Lit-001,The First Nonpeptide Oxytocin Receptor Agonist That Improves Social Interaction In A Mouse Model Of Autism
作者:Frantz,Marie-Celine; Et Al
参考文献:Journal Of Medicinal Chemistry 日期:2018 卷标:61(19) 页码:8670-8692]

13324-11-3 = 85953-29-3
反应条件:1.1 Reagents: Tetrabutylammonium Fluoride Solvents: Dimethyl Sulfoxide; 10 Min
标题:Microwave-Accelerated Fluorodenitrations And Nitrodehalogenations: Expeditious Routes To Labeled Pet Ligands And Fluoropharmaceuticals
作者:La Beaume,Paul; Et Al
参考文献:Tetrahedron Letters 日期:2010 卷标:51(14) 页码:1906-1909]

13324-11-3 = 85953-29-3
反应条件:1.1 Reagents: Tetraphenylphosphonium Bromide,Potassium Fluoride Solvents: Dimethyl Sulfoxide
标题:Selective Fluorodenitration Of Chloronitroaromatics
作者:Beaumont,Andrew J.; Et Al
参考文献:Journal Of Fluorine Chemistry 日期:1993 卷标:63(1-2) 页码:25-30]

13324-11-3 = 85953-29-3
反应条件:1.1 Reagents: Potassium Fluoride Catalysts: Tetraphenylphosphonium Bromide Solvents: Dimethyl Sulfoxide
标题:Process For The Preparation Of Chlorinated And Fluorinated Benzene Compounds By Selective Nucleophilic Fluorodenitration
参考文献:European Patent Organization

2-氯-4-硝基苯甲酸甲酯置于四丁基氟化铵体系中,用二甲基亚砜作为反应溶剂,化学反应 0.17H,以95%的收率获得产物2-氯-4-氟苯甲酸甲酯
参考文献:Microwave-Accelerated Fluorodenitrations And Nitrodehalogenations: Expeditious Routes To Labeled Pet Ligands And Fluoropharmaceuticals
标题:Microwave-Accelerated Fluorodenitrations And Nitrodehalogenations: Expeditious Routes To Labeled Pet Ligands And Fluoropharmaceuticals
摘要:Methods For The Expeditious Fluorination Of Arenes Have Been Investigated,Using Readily Available Fluoride Sources. An Optimized Procedure For Microwave-Accelerated Fluorodenitration Has Been Developed,Giving Good To Excellent Yields In Less Than 10 Min,Rendering It Practical For Use In The Preparation Of F-18 Labeled Ligands For Pet Imaging. Application Of The Method In The Synthesis Of Cns Agents Is Demonstrated,And A Practical Method For The Preparation Of Substrates Is Also Presented. (C) 2010 Elsevier Ltd. All Rights Reserved.
DOI:10.1016/j.Tetlet.2010.02.042

海关参考信息

2903919090-氯苯
2906210000-苄醇
2912110000-甲醛
2912210000-苯甲醛
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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

专利号:US-2009264648-A1
优先权日:2008-01-14
标题:Synthesis of pyrazoles
发明人：CHEW WARREN; WANG ZHENG; CHEAL GLORIA; BERTRAND MARTIAL; POTOSKI JOHN; MIRMEHRABI MAHMOUD; NENCINI ARIANNA; ZANALETTI RICCARDO
权利人:WYETH CORP; SIENA BIOTECH SPA
摘要:The present invention provides compounds and compositions, methods of making them, and methods of using them to modulate Î±7 nicotinic acetylcholine receptors and/or to treat any of a variety of disorders, diseases, and conditions. Provided compounds can affect, among other things, neurological, psychiatric and/or inflammatory system.

专利号:WO-2009091832-A1
优先权日:2008-01-14
标题 :Synthesis of pyrazoles