CAS: 85740-98-3; 4-Chloro-3-Methoxybenzoic Acid

• 英文名称4-Chloro-3-Methoxybenzoic Acid
• 中文名称4-氯-3-甲氧基苯甲酸
• IUPAC名称4-chloro-3-methoxybenzoic acid
• 其它别名4-氯间茴香酸; 4-Chloro-M-Anisic Acid
• CAS编号85740-98-3
• MFCD编号:MFCD00269640
• EINECS号:804-566-7
• 分子式:C8H7ClO3
• 分子量:186.59
• 产品CID: 1855990
• 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: OXUUNDMDOOXPKY-UHFFFAOYSA-N
• InChI=1S/C8H7ClO3/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4H,1H3,(H,10,11)…
• 计算化学: 氢键受体数2.0氢键供体数1.0可旋转键数2.0

物理性质

• 熔点215-221 °C
• 沸点325.4°C at 760 mmHg
• 闪点150.6±22.3 °C
• 密度1.4±0.1 g/cm3
• pKa:3.85±0.10(预测)
• PSA:46.53
• LogP:2.0468
• 折射率1.562
• 蒸汽压0.0±0.7 mmHg at 25°C
• 外观形态白色至几乎白色粉末至晶体
• 储存条件密封, 常温干燥保存
• 产品应用该化合物用于合成特定药物分子,例如抗亚麻黄酮抗体阳性药物的关键中间体.

MSDS等安全信息

• GHS象形图
• GHS符号GHS06 & GHS09;
  注释: Skull and crossbones & Environment
• 危险类别急性毒性 类别3(经口)
  水生急性毒性 类别1
  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2A
  严重眼刺激 类别2
• 警示词Danger(危险)
• 危险描述H301 |吞咽会中毒.
  H400 |对水生生物毒性极大.
  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9
• UN编号3077.0
• 危险品标志T,N
• 包装等级Ⅲ
• 安全声明26-36/37/39-61-45
• 危险类别码36/37/38-50-25
• WGK Germany3

欧盟法规

上下游产品

合成工艺路线路线简述

• 73909-16-7 = 85740-98-3 [标题:Reaction Conditions
  标题:Synthesis And Pharmacological Characterization Of 2-(4-Chloro-3-Hydroxyphenyl)Ethylamine And N,N-Dialkyl Derivatives As Dopamine Receptor Ligands
  作者:Claudi,Francesco; Et Al
  参考文献:Journal Of Medicinal Chemistry 日期:1992 卷标:35(23) 页码:4408-14]
  
  = 85740-98-3
  反应条件:1.1 Reagents: Dimethyl Sulfate,Potassium Carbonate1.2 Reagents: Permanganic Acid (Hmno4),Potassium Salt (1:1)
  标题:Determination Of Absolute Structure Of (-)-Oudemansin B
  作者:Akita,Hiroyuki; Et Al
  参考文献:Tetrahedron Letters 日期:1986 卷标:27(44) 页码:5397-400]
  
  586-38-9 = 85740-98-3
  反应条件:1.1 Reagents: Butyllithium,Potassium Tert-Butoxide Solvents: Tetrahydrofuran; -78 °C; 2 H,-78 °C -> -50 °C1.2 Reagents: Hexachloroethane; 30 Min,-50 °C; -50 °C -> Rt1.3 Reagents: Water
  标题:Toward A Better Understanding On The Mechanism Of Ortholithiation. Tuning Of Selectivities In The Metalation Of Meta-Anisic Acid By An Appropriate Choice Of Base
  作者:Nguyen,Thi-Huu; Et Al
  参考文献:Organic Letters 日期:2005 卷标:7(12) 页码:2445-2448]
  
  13939-06-5 + 85740-98-3 = 85740-98-3
  反应条件:1.1 Solvents: Acetonitrile,Water; Overnight,Ph 9.5,Rt1.2 Reagents: Ethanol1.3 Reagents: Cesium Hydroxide Catalysts: Palladate(1-),[2′-(Amino-Kn)[1,1′-Biphenyl]-2-Yl-Kc]Chloro[2′-(Dicyclohexylphos... Solvents: 1-Methoxy-2-Propanol,Water; 15 H,80 °C
  标题:Palladium-Catalyzed Hydroxycarbonylation Of (Hetero)Aryl Halides For Dna-Encoded Chemical Library Synthesis
  作者:Li,Jian-Yuan; Et Al
  参考文献:Bioconjugate Chemistry 日期:2019 卷标:30(8) 页码:2209-2215]
  
  61124-56-9 = 85740-98-3
  反应条件:1.1 Reagents: Sodium Hypochlorite Catalysts: Potassium Carbonate
  标题:Benzo[b]Thiophene Derivatives. Xxvi. 5-Methoxy-6-Chloro-3-β-Acetamidoethylbenzo[b]Thiophene,A Blocked Analog Of Melatonin
  作者:Campaigne,E.; Et Al
  参考文献:Journal Of Heterocyclic Chemistry 日期:1983 卷标:20(1) 页码:55-9]
  
  85740-96-1 = 85740-98-3
  反应条件:1.1 Reagents: Hydrochloric Acid2.1 Reagents: Sodium Hypochlorite Catalysts: Potassium Carbonate
  标题:Benzo[b]Thiophene Derivatives. Xxvi. 5-Methoxy-6-Chloro-3-β-Acetamidoethylbenzo[b]Thiophene,A Blocked Analog Of Melatonin
  作者:Campaigne,E.; Et Al
  参考文献:Journal Of Heterocyclic Chemistry 日期:1983 卷标:20(1) 页码:55-9]
  
  73909-16-7 = 85740-98-3
  反应条件:1.1 Reagents: Permanganic Acid (Hmno4),Potassium Salt (1:1) Solvents: Pyridine; 24 H,50 °C; 13 H,Rt1.2 Reagents: Sulfuric Acid; Acidified,Rt
  标题:Design,Synthesis,And In Vitro Antiproliferative And Kinase Inhibitory Effects Of Pyrimidinylpyrazole Derivatives Terminating With Arylsulfonamido Or Cyclic Sulfamide Substituents
  作者:Gamal El-Din,Mahmoud M.; Et Al
  参考文献:Journal Of Enzyme Inhibition And Medicinal Chemistry 日期:2016 卷标:31 页码:111-122]
  
  73909-16-7 = 85740-98-3
  反应条件:1.1 Reagents: Permanganic Acid (Hmno4),Potassium Salt (1:1) Solvents: Pyridine,Water; 24 H,50 °C; 13 H,Rt
  标题:Antiproliferative Diarylpyrazole Derivatives As Dual Inhibitors Of The Erk Pathway And Cox-2
  作者:El-Gamal,Mohammed I.; Et Al
  参考文献:Chemical Biology & Drug Design 日期:2013 卷标:82(3) 页码:336-347]
  
  586-38-9 = 85740-98-3
  反应条件:1.1 Reagents: Butyllithium,Potassium Tert-Butoxide Solvents: Tetrahydrofuran,Hexane1.2 Solvents: Water
  标题:Reactions Of Regioselective Metalation Of Unprotected Alkoxybenzoic Acids. Scopes,Limitations And Mechanism
  作者:Nguyen,Thi Huu
  参考文献:2006]
  
  586-38-9 = 85740-98-3
  反应条件:1.1 Reagents: Butyllithium,Potassium Tert-Butoxide Solvents: Tetrahydrofuran; -78 °C; 2 H,-78 °C -> -50 °C1.2 Reagents: Hexachloroethane; 30 Min,-50 °C; -50 °C -> Rt1.3 Reagents: Water
  标题:First General,Direct,And Regioselective Synthesis Of Substituted Methoxybenzoic Acids By Ortho Metalation
  作者:Nguyen,Thi-Huu; Et Al
  参考文献:Journal Of Organic Chemistry 日期:2007 卷标:72(9) 页码:3419-3429]
  
  = 85740-98-3
  反应条件:1.1 Reagents: Sodium Hydroxide Catalysts: Tetrabutylammonium Hydroxide Solvents: Dichloromethane,Water; 5 H,Rt2.1 Reagents: Permanganic Acid (Hmno4),Potassium Salt (1:1) Solvents: Water; 20 H,Reflux2.2 Reagents: Hydrochloric Acid Solvents: Water; Ph 2
  标题:Synthesis Of 2-(4-Chlorophenyl)-2-(4-Chloro-3-Thiophenol)-1,1-Dichloroethene (3-Sh-Dde) Via Newman-Kwart Rearrangement - A Precursor For Synthesis Of Radiolabeled And Unlabeled Alkylsulfonyl-Ddes
  作者:Cantillana,T.; Et Al
  参考文献:Chemosphere 日期:2009 卷标:76(6) 页码:805-810]
  
  = 85740-98-3
  反应条件:1.1 Reagents: Potassium Carbonate Solvents: Acetone; 1 H,Reflux2.1 Reagents: Permanganic Acid (Hmno4),Potassium Salt (1:1) Solvents: Pyridine,Water; 24 H,50 °C; 13 H,Rt
  标题:Design And Synthesis Of A New Series Of Highly Potent Raf Kinase-Inhibiting Triarylpyrazole Derivatives Possessing Antiproliferative Activity Against Melanoma Cells
  作者:Khan,Mohammad Ashrafuddin; Et Al
  参考文献:Future Medicinal Chemistry 日期:2016 卷标:8(18) 页码:2197-2211]
  
  = 85740-98-3
  反应条件:1.1 Reagents: Potassium Carbonate Solvents: Acetone; 3 H,Reflux2.1 Reagents: Permanganic Acid (Hmno4),Potassium Salt (1:1) Solvents: Pyridine; 24 H,50 °C; 13 H,Rt2.2 Reagents: Sulfuric Acid; Acidified,Rt
  标题:Design,Synthesis,And In Vitro Antiproliferative And Kinase Inhibitory Effects Of Pyrimidinylpyrazole Derivatives Terminating With Arylsulfonamido Or Cyclic Sulfamide Substituents
  作者:Gamal El-Din,Mahmoud M.; Et Al
  参考文献:Journal Of Enzyme Inhibition And Medicinal Chemistry 日期:2016 卷标:31 页码:111-122]
  
  = 85740-98-3
  反应条件:1.1 Reagents: Potassium Carbonate Solvents: Acetone; 1 H,Reflux2.1 Reagents: Permanganic Acid (Hmno4),Potassium Salt (1:1) Solvents: Pyridine,Water; 24 H,50 °C; 13 H,Rt
  标题:Antiproliferative Diarylpyrazole Derivatives As Dual Inhibitors Of The Erk Pathway And Cox-2
  作者:El-Gamal,Mohammed I.; Et Al
  参考文献:Chemical Biology & Drug Design 日期:2013 卷标:82(3) 页码:336-347]
  
  507-40-4 + 61920-02-3 = 85740-98-3
  反应条件:1.1 -2.1 Reagents: Hydrochloric Acid3.1 Reagents: Sodium Hypochlorite Catalysts: Potassium Carbonate
  标题:Benzo[b]Thiophene Derivatives. Xxvi. 5-Methoxy-6-Chloro-3-β-Acetamidoethylbenzo[b]Thiophene,A Blocked Analog Of Melatonin
  作者:Campaigne,E.; Et Al
  参考文献:Journal Of Heterocyclic Chemistry 日期:1983 卷标:20(1) 页码:55-9]
  
  121-71-1 + 513-85-9 = 85740-98-3
  反应条件:1.1 Reagents: Zinc Chloride2.1 -3.1 Reagents: Hydrochloric Acid4.1 Reagents: Sodium Hypochlorite Catalysts: Potassium Carbonate
  标题:Benzo[b]Thiophene Derivatives. Xxvi. 5-Methoxy-6-Chloro-3-β-Acetamidoethylbenzo[b]Thiophene,A Blocked Analog Of Melatonin
  作者:Campaigne,E.; Et Al
  参考文献:Journal Of Heterocyclic Chemistry 日期:1983 卷标:20(1) 页码:55-9

海关参考信息

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