CAS: 90536-66-6; 2-(4-(Methylsulfonyl)Phenyl)Acetic Acid

• 英文名称2-(4-(Methylsulfonyl)Phenyl)Acetic Acid
• 中文名称4-(甲磺酰基)苯乙酸
• IUPAC名称2-(4-(methylsulfonyl)phenyl)acetic acid
• 其它别名4-(甲烷磺酸)苯乙酸; 2-[4-(Methylsulfonyl)Phenyl]Acetic Acid; 4-(Methylsulfonyl)Benzeneacetic Acid; 4-(Methyl Sulfonyl)-Phenyl Acetic Acid
• CAS编号90536-66-6
• MFCD编号:MFCD00216495
• EINECS号:618-577-8
• FDA UNII编号:C39I2W89XI
• 分子式:C9H10O4S
• 分子量:214.24
• 产品CID: 1938542
• 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: HGGWOSYNRVOQJH-UHFFFAOYSA-N
• InChI=1S/C9H10O4S/c1-14(12,13)8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)…
• 计算化学: 氢键受体数3.0氢键供体数1.0可旋转键数3.0

物理性质

• 熔点136-140°C
• 沸点324.37 °C at 760 mmHg
• 闪点221.7±26.5 °C
• 密度1.4±0.1 g/cm3
• pKa:3.90±0.10(预测)
• PSA:71.44
• LogP:0.7172
• 折射率1.557
• 蒸汽压0.0±1.1 mmHg at 25°C
• 溶解性DMSO (Slightly), Methanol (Slightly)
• 敏感性按规定使用和贮存的不会分解，避氧化物
• 外观形态白色至淡黄色固体
• 储存条件密封, 常温干燥保存

MSDS等安全信息

• GHS象形图
• GHS符号GHS07;
  注释: Exclamation mark
• 危险类别严重眼刺激 类别2
  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
• 警示词Warning(警告)
• 危险描述H319 |造成严重眼刺激.
  H335 |可能引起呼吸道刺激.
  H315 |造成皮肤刺激.
• 防范说明P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
• UN编号NONH for all modes of transport
• 危险品标志Xi
• 风险等级Irritant
• 安全声明26
• 危险类别码36
• WGK Germany3

欧盟法规

上下游产品

合成工艺路线路线简述

• 合成目标产物 4-Methylsulphonylphenylacetic Acid 主要起始原料 2-(4-Methylsulfanylphenyl)Acetaldehyde
• 25025-07-4 = 90536-66-6
  反应条件:1.1 Reagents: Potassium Hydroxide Solvents: Water; 2 H,98 °C; 98 °C -> 28 °C1.2 Reagents: Hydrochloric Acid Solvents: Water; Ph 2
  标题:Synthesis,Characterization And Antioxidant Activity Of Some 1,3,4-Oxadiazoles Carrying 4-(Methylsulfonyl)Benzyl Moiety
  作者:Vittal,Sumangala; Poojary,Boja; Bansal,Punith; Nandagokula,Chidananda; Tangavelu,Arulmoli; Et Al
  参考文献:Pharma Chemica 日期:2011 卷标:3(6) 页码:138-146]
  
  10297-73-1 = 90536-66-6
  反应条件:1.1 Reagents: Morpholine,Sulfur; 5 H,Rt -> 127 °C1.2 Reagents: Water; Cooled1.3 Reagents: Sodium Hydroxide Solvents: Water; Rt -> 102 °C; 10 H,102 °C1.4 Reagents: Hydrochloric Acid Solvents: Water; Ph 2 - 3
  标题:Synthesis And Characterization Of Key Intermediate Of Etoricoxib
  作者:Pan,Haiya
  参考文献:Guangzhou Huagong 日期:2012 卷标:40(4) 页码:42-44]
  
  = 90536-66-6
  反应条件:1.1 Solvents: Water
  标题:Rearrangement Of Sulfonamide Derivatives. Vi. Rearrangement Reaction Of N-Acetoacetyl-P-Methyisulfonylbenzenesulfonamide With Alkali
  作者:Dohmori,Renzo
  参考文献:Chemical & Pharmaceutical Bulletin 日期:1964 卷标:12(5)]
  
  53606-06-7 = 90536-66-6
  反应条件:1.1 Reagents: Dabco,Potassium Formate Catalysts: Iridium(1+),[4,4′-Bis(1,1-Dimethylethyl)-2,2′-Bipyridine-Kn1,Kn1′]Bis[2-(2-Pyri... Solvents: Dimethyl Sulfoxide; 24 H,1 Atm,Rt1.2 Reagents: Hydrochloric Acid Solvents: Water; Rt
  标题:Visible-Light-Driven Reductive Carboxylation Of Benzyl Bromides With Carbon Dioxide Using Formate As Terminal Reductant
  作者:Hang,Wei; Li,Danyun; Zou,Song; Xi,Chanjuan
  参考文献:Journal Of Organic Chemistry 日期:2023 卷标:88(8) 页码:5007-5014]
  
  10297-73-1 = 90536-66-6
  反应条件:1.1 Reagents: Sulfur Solvents: Morpholine; 10 H,Reflux1.2 Reagents: Sodium Hydroxide Solvents: Water; 12 H,Rt -> 84 °C1.3 Reagents: Hydrochloric Acid Solvents: Water; Ph 3
  标题:Using Cyclooxygenase-2 Inhibitors As Molecular Platforms To Develop A New Class Of Apoptosis-Inducing Agents
  作者:Zhu,Jiuxiang; Song,Xueqin; Lin,Ho-Pi; Young,Donn C.; Yan,Shunqi; Et Al
  参考文献:Journal Of The National Cancer Institute 日期:2002 卷标:94(23) 页码:1745-1757]
  
  25025-07-4 = 90536-66-6
  反应条件:1.1 Reagents: Potassium Hydroxide Solvents: Water; 2 H,98 °C; 98 °C -> 28 °C1.2 Reagents: Hydrochloric Acid Solvents: Water; Ph 2,Rt
  标题:Synthesis,Characterization,Antimicrobial And Antioxidant Activity Of Some Disubstituted [1,3,4]-Oxadiazoles Carrying 4-(Methylsulfonyl/sulfinyl)Benzyl Moieties
  作者:Sumangala,V.; Poojary,Boja; Chidananda,N.; Arulmoli,T.; Shenoy,Shalini
  参考文献:Journal Of Chemical And Pharmaceutical Research 日期:2012 卷标:4(3) 页码:1661-1669]
  
  1778-09-2 = 90536-66-6
  反应条件:1.1 Reagents: Potassium Bisulfate,Potassium Peroxymonosulfate Sulfate (2Khso5.Khso4.K2So4) Solvents: Dimethylformamide,Water; 30 Min,Rt; 4 H,Rt
  标题:Synthesis Of 4-(Methylsulfonyl)Phenylacetic Acid
  作者:Huang,Yinhua; Jin,Ningren; Chen,Xinzhi
  参考文献:Zhongguo Yiyao Gongye Zazhi 日期:2005 卷标:36(4) 页码:202-203]
  
  10297-73-1 = 90536-66-6
  反应条件:1.1 Reagents: Morpholine,Sulfur; 8 H,Reflux1.2 Reagents: Sodium Hydroxide Solvents: Ethanol,Methanol,Water; 4 H,Reflux1.3 Reagents: Hydrochloric Acid Solvents: Water; Ph 1 - 2
  标题:Synthesis Of A Series Of Aryl Acetic Acid
  作者:Zheng,Li-Ling; Ao,Gui-Zhen
  参考文献:Huaxue Shiji 日期:2006 卷标:28(9) 页码:553-554]
  
  590-29-4 = 90536-66-6
  反应条件:1.1 Reagents: Sodium Carbonate Catalysts: Methyl Thiosalicylate,2,4,5,6-Tetrakis(Diphenylamino)-1,3-Benzenedicarbonitrile Solvents: Dimethyl Sulfoxide; 4 H,Rt1.2 Reagents: Hydrochloric Acid Solvents: Water
  标题:Photocatalytic Defluorocarboxylation Using Formate Salts As Both A Reductant And A Carbon Dioxide Source
  作者:Min,Shi-Yun; Song,He-Xin; Yan,Si-Shun; Yuan,Rong; Ye,Jian-Heng; Et Al
  参考文献:Green Chemistry 日期:2023 卷标:25(16) 页码:6194-6199]
  
  10297-73-1 = 90536-66-6
  反应条件:1.1 Reagents: Morpholine,Sulfur; 10 H,130 °C1.2 Reagents: Sodium Hydroxide Solvents: Water; 10 H,85 °C
  标题:Design,Synthesis And Biological Evaluation Of Novel 4-Hydroxybenzeneacrylic Acid Derivatives
  作者:Mao,Jin-Long; Ran,Xiang-Kai; Tian,Jing-Zhen; Jiao,Bo; Zhou,Hong-Lei; Et Al
  参考文献:Bioorganic & Medicinal Chemistry Letters 日期:2011 卷标:21(5) 页码:1549-1553

海关参考信息

• 2902600000-乙苯
  2912110000-甲醛
  2912120000-乙醛
  2915110000-甲酸
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