CAS: 861347-86-6; 3-Chloro-5-Iodophenol

该化合物是一种卤代酚化合物,其芳香环上含有氯和碘替代物.这种结构配置具有独特的反应性,使它成为有机合成中有价值的中间体,特别是在交叉反应和制药应用中.卤代原子的存在增强了其在电子代用和金属催化变异中的效用.在标准条件下,它的高纯度和稳定性确保了研究和工业过程的可靠性能.该化合物的明确界定的分子结构也有助于精确地修改专门的化学衍生物.它适用于受控环境中的农用化学,染料和生物活性分子的发展.

英文名称3-Chloro-5-Iodophenol
中文名称3-氯-5-碘苯酚
IUPAC名称3-chloro-5-iodophenol
其它别名3-Chloro-5-Iodophenol; 3-Chloro-5-Iodopenol; Phenol, 3-Chloro-5-Iodo-
CAS编号861347-86-6
MFCD编号:MFCD12405417
EINECS号:864-635-2
分子式:C6H4ClIO
分子量:254.45
产品CID: 1861998
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: QBNIBNUEBBJVFN-UHFFFAOYSA-N
InChI=1S/C6H4ClIO/c7-4-1-5(8)3-6(9)2-4/h1-3,9H…
计算化学: 氢键受体数1.0氢键供体数1.0可旋转键数0.0

MSDS等安全信息

GHS象形图
GHS符号GHS07 & GHS05;
注释: Exclamation mark & Corrosion
危险类别急性毒性类别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
严重眼损伤类别1
警示词Danger(危险)
危险描述H302 |吞咽有害.
H335 |可能引起呼吸道刺激.
H315 |造成皮肤刺激.
H318 |造成严重眼损伤.
防范说明P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P405-P501

欧盟法规

C&L通报

上下游产品

1-氯-3-碘苯 3-Iodochlorobenzene 625-99-0

合成工艺路线路线简述

625-99-0 = 861347-86-6
反应条件:1.1 Reagents: Bis(Pinacolato)Diborane Catalysts: 4,4′-Bipyridine,Bis[(1,2,5,6-η)-1,5-Cyclooctadiene]Di-μ-Methoxydiiridium Solvents: Cyclohexane; 12 - 20 H,50 - 55 °C1.2 Reagents: Potassium Peroxymonosulfate Sulfate (2Khso5.Khso4.K2So4) Solvents: Acetone; < 40 °C; 9 - 10 H,40 °C -> 0 °C; 0 - 10 °C1.3 Reagents: Sodium Bisulfite Solvents: Water; 30 Min,0 - 10 °C
标题:A Robust Kilo-Scale Synthesis Of Doravirine
作者:Campeau,Louis-Charles; Et Al
参考文献:Organic Process Research & Development 日期:2016 卷标:20(8) 页码:1476-1481]

618-63-3 = 861347-86-6
反应条件:1.1 Reagents: Iron Solvents: Acetic Acid; 3 H,Rt2.1 Reagents: Sodium Nitrite,Sulfuric Acid Solvents: Water; 0 °C; 20 Min,0 °C2.2 Reagents: Potassium Iodide Solvents: Water; 0 °C
标题:3-Sulfonyloxyaryl(Mesityl)Iodonium Triflates As 1,2-Benzdiyne Precursors With Activation Via Ortho-Deprotonative Elimination Strategy
作者:Yuan,Haoyin; Et Al
参考文献:Nature Communications 日期:2023 卷标:14(1)]

6276-04-6 = 861347-86-6
反应条件:1.1 Reagents: Sodium Methoxide; 24 H,Reflux; Reflux -> Rt1.2 Reagents: Hydrochloric Acid Solvents: Water; Rt2.1 Reagents: Iron,Ammonium Chloride Solvents: Ethanol,Water; 4 H,75 °C3.1 Reagents: Sodium Nitrite,Hydrochloric Acid Solvents: Water; 1 H,0 °C3.2 Reagents: Cuprous Chloride Solvents: Water; 30 Min,60 °C; 30 Min,80 °C4.1 Reagents: Boron Tribromide Solvents: Dichloromethane; 1 H,-78 °C; -78 °C -> Rt; 12 H,Rt4.2 Solvents: Methanol; Rt
标题:Efficient Discovery Of Potent Anti-Hiv Agents Targeting The Tyr181Cys Variant Of Hiv Reverse Transcriptase
作者:Jorgensen,William L.; Et Al
参考文献:Journal Of The American Chemical Society 日期:2011 卷标:133(39) 页码:15686-15696]

861800-86-4 = 861347-86-6
反应条件:1.1 Reagents: Boron Tribromide Solvents: Dichloromethane; 1 H,-78 °C; -78 °C -> Rt; 12 H,Rt1.2 Solvents: Methanol; Rt
标题:Efficient Discovery Of Potent Anti-Hiv Agents Targeting The Tyr181Cys Variant Of Hiv Reverse Transcriptase
作者:Jorgensen,William L.; Et Al
参考文献:Journal Of The American Chemical Society 日期:2011 卷标:133(39) 页码:15686-15696]

883195-40-2 = 861347-86-6
反应条件:1.1 Reagents: Sodium Nitrite,Sulfuric Acid Solvents: Water; 0 °C; 20 Min,0 °C1.2 Reagents: Potassium Iodide Solvents: Water; 0 °C
标题:3-Sulfonyloxyaryl(Mesityl)Iodonium Triflates As 1,2-Benzdiyne Precursors With Activation Via Ortho-Deprotonative Elimination Strategy
作者:Yuan,Haoyin; Et Al
参考文献:Nature Communications 日期:2023 卷标:14(1)]

62605-98-5 = 861347-86-6
反应条件:1.1 Reagents: Sodium Nitrite,Hydrochloric Acid Solvents: Water; 1 H,0 °C1.2 Reagents: Cuprous Chloride Solvents: Water; 30 Min,60 °C; 30 Min,80 °C2.1 Reagents: Boron Tribromide Solvents: Dichloromethane; 1 H,-78 °C; -78 °C -> Rt; 12 H,Rt2.2 Solvents: Methanol; Rt
标题:Efficient Discovery Of Potent Anti-Hiv Agents Targeting The Tyr181Cys Variant Of Hiv Reverse Transcriptase
作者:Jorgensen,William L.; Et Al
参考文献:Journal Of The American Chemical Society 日期:2011 卷标:133(39) 页码:15686-15696]

79990-25-3 = 861347-86-6
反应条件:1.1 Reagents: Iron,Ammonium Chloride Solvents: Ethanol,Water; 4 H,75 °C2.1 Reagents: Sodium Nitrite,Hydrochloric Acid Solvents: Water; 1 H,0 °C2.2 Reagents: Cuprous Chloride Solvents: Water; 30 Min,60 °C; 30 Min,80 °C3.1 Reagents: Boron Tribromide Solvents: Dichloromethane; 1 H,-78 °C; -78 °C -> Rt; 12 H,Rt3.2 Solvents: Methanol; Rt
标题:Efficient Discovery Of Potent Anti-Hiv Agents Targeting The Tyr181Cys Variant Of Hiv Reverse Transcriptase
作者:Jorgensen,William L.; Et Al
参考文献:Journal Of The American Chemical Society 日期:2011 卷标:133(39) 页码:15686-15696

3-碘-5-甲氧基苯胺置于盐酸,三溴化硼,Sodium Nitrite体系中,用二氯甲烷,水作为反应溶剂,化学反应 15.0H,反应生成 3-氯-5-碘苯酚
参考文献:Efficient Discovery Of Potent Anti-Hiv Agents Targeting The Tyr181Cys Variant Of Hiv Reverse Transcriptase
标题:Efficient Discovery Of Potent Anti-Hiv Agents Targeting The Tyr181Cys Variant Of Hiv Reverse Transcriptase
摘要:Non-Nucleoside Reverse Transcriptase Inhibitors (Nnrtis) That Interfere With The Replication Of Human Immunodeficiency Virus (Hiv) Are Being Pursued With Guidance From Molecular Modeling Including Free-Energy Perturbation (Fep) Calculations For Protein Inhibitor Binding Affinities. The Previously Reported Pyrimidinylphenylamine 1 And Its Chloro Analogue 2 Are Potent Anti-Hiv Agents; They Inhibit Replication Of Wild-Type Hiv-1 In Infected Human T-Cells With Ec50 Values Of 2 And 10 Nm,Respectively. However,They Show No Activity Against Viral Strains Containing The Tyr181Cys (Y181C) Mutation In Hiv-Rt. Modeling Indicates That The Problem Is Likely Associated With Extensive Interaction Between The Dimethylallyloxy Substituent And Tyr181. As An Alternative,A Phenoxy Group Is Computed To Be Oriented In A Manner Diminishing The Contact With Tyr181. However,This Replacement Leads To A Roughly 1000-Fold Loss Of Activity For 3 (2.5 Mu M). The Present Report Details The Efficient,Computationally Driven Evolution Of 3 To Novel Nnrtis With Sub-10 Nm Potency Toward Both Wild-Type Hiv-1 And Y181C-Containing Variants. The Critical Contributors Were Fep Substituent Scans For The Phenoxy And Pyrimidine Rings And Recognition Of Potential Benefits Of Addition Of A Cyanovinyl Group To The Phenoxy Ring.
DOI:10.1021/ja2058583