CAS: 886732-29-2; Methyl 3-Cyano-5-Fluorobenzoate

该化合物是白色至白色的固体,在有机溶剂中溶解,反映其极酯和cyano的功能.该化合物的存在有助于其潜在的再活动,使其在各种合成应用中有用,包括制药和农用化学品.氟原子可以增强化合物的脂力和生物活动.与许多有机化合物一样,在处理时应采取安全防范措施,因为它可能构成健康风险或环境危害.

英文名称Methyl 3-Cyano-5-Fluorobenzoate
中文名称3-氰基-5-氟苯甲酸甲酯
IUPAC名称methyl 3-cyano-5-fluorobenzoate
其它别名Methyl 3-Cyano-5-Fluorobenzoate; Benzoic Acid, 3-Cyano-5-Fluoro-, Methyl Ester
CAS编号886732-29-2
MFCD编号:MFCD08688582
EINECS号:642-672-3
分子式:C9H6FNO2
分子量:179.15
产品CID: 1904290
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: YZDWAFGKJVAXAM-UHFFFAOYSA-N
InChI=1S/C9H6FNO2/c1-13-9(12)7-2-6(5-11)3-8(10)4-7/h2-4H,1H3…
计算化学: 氢键受体数3.0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)
急性毒性类别3(吸入)
急性毒性类别3(经皮)
急性毒性类别3(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
警示词Warning(警告)
危险描述H332 |吸入有害.
H312 |皮肤接触有害.
H302 |吞咽有害.
H331 |吸入会中毒.
H311 |皮肤接触会中毒.
H301 |吞咽会中毒.
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
安全声明H303May be harmful if swallowed+H313Skin contact may be harmful+H333Inhalation may be harmful to the body

欧盟法规

ECHA物质C&L通报

上下游产品

methyl 3-bromo-5-fluoro-benzoate copper(I) cyanide 3-cyano-5-fluorobenzoic acid diazomethyl-trimethyl-silane3-cyano-5-(2-cyano-2-{[4-(pentafluorothio)benzoyl]amino}propoxy)benzamide 3-cyano-5-(2-cyano-2-{[4-(pentafluorothio)benzoyl]amino}propoxy)benzoic acid

合成工艺路线路线简述

327056-74-6 = 886732-29-2
反应条件:1.1 Solvents: Dimethylformamide; Rt
标题:Iminopyrimidinones: A Novel Pharmacophore For The Development Of Orally Active Renin Inhibitors
作者:Mckittrick,Brian A.; Caldwell,John P.; Bara,Thomas; Boykow,George; Chintala,Madhu; Et Al
参考文献:Bioorganic & Medicinal Chemistry Letters 日期:2015 卷标:25(7) 页码:1592-1596]

327056-74-6 = 886732-29-2
反应条件:1.1 Reagents: Trimethylsilyldiazomethane Solvents: Dichloromethane; 2 H,25 °C
标题:The Invention Of Wm382,A Highly Potent Pmix/x Dual Inhibitor Toward The Treatment Of Malaria
作者:De Lera Ruiz,Manuel; Favuzza,Paola; Guo,Zhuyan; Zhao,Lianyun; Hu,Bin; Et Al
参考文献:Acs Medicinal Chemistry Letters 日期:2022 卷标:13(11) 页码:1745-1754]

334792-52-8 = 886732-29-2
反应条件:1.1 Reagents: Zinc Catalysts: Dichloro[1,1′-Bis(Diphenylphosphino)Ferrocene]Palladium(Ii) Dichloromethane Addu... Solvents: Dimethylformamide; 1 H,Rt -> Reflux
标题:Discovery And Characterization Of Azd9272 And Azd6538-Two Novel Mglur5 Negative Allosteric Modulators Selected For Clinical Development
作者:Raboisson,Patrick; Breitholtz-Emanuelsson,Anna; Dahlloef,Henrik; Edwards,Louise; Heaton,William L.; Et Al
参考文献:Bioorganic & Medicinal Chemistry Letters 日期:2012 卷标:22(22) 页码:6974-6979]

327056-74-6 = 886732-29-2
反应条件:1.1 Reagents: Thionyl Chloride; 45 Min,Reflux1.2 Reagents: Triethylamine Solvents: Methanol; 2.5 H,Reflux1.3 Reagents: Hydrochloric Acid Solvents: Water
标题:Nematic Triphenyltriazine Triesters And The Induction Of The Columnar Mesophase By Fluorine Substitution
作者:Vieira,Andre A.; Farias,Giliandro; Costa,Wallison C.; Eccher,Juliana; Bechtold,Ivan H.; Et Al
参考文献:Chemistry - A European Journal 日期:2021 卷标:27(35) 页码:9003-9010

3-溴-5-氟苯腈置于氯化亚砜,1,1'-双(二苯膦基)二茂铁二氯化钯(II)二氯甲烷复合物,水,三乙胺,Sodium Hydroxide,锌体系中,用 N,N-二甲基甲酰胺作为反应溶剂,化学反应 7.08H,反应生成 3-氰基-5-氟苯甲酸甲酯
参考文献:Discovery And Characterization Of Azd9272 And Azd6538-two Novel Mglur5 Negative Allosteric Modulators Selected For Clinical Development
标题:Discovery And Characterization Of Azd9272 And Azd6538-two Novel Mglur5 Negative Allosteric Modulators Selected For Clinical Development
摘要:Azd9272 And Azd6538 Are Two Novel Mglur5 Negative Allosteric Modulators Selected For Further Clinical Development. An Initial High-Throughput Screening Revealed Leads With Promising Profiles,Which Were Further Optimized By Minor,Yet Indispensable,Structural Modifications To Bring Forth These Drug Candidates. Advantageously,Both Compounds May Be Synthesized In As Little As One Step. Both Are Highly Potent And Selective For The Human As Well As The Rat Mglur5 Where They Interact At The Same Binding Site Than Mpep. They Are Orally Available,Allow For Long Interval Administration Due To A High Metabolic Stability And Long Half-Lives In Rats And Permeate The Blood Brain Barrier To A High Extent. Azd9272 Has Progressed Into Phase I Clinical Studies. (C) 2012 Elsevier Ltd. All Rights Reserved.
DOI:10.1016/j.Bmcl.2012.08.100