CAS: 825-99-0; 3-(Methylthio)Benzoic Acid

• 英文名称3-(Methylthio)Benzoic Acid
• 中文名称3-(甲硫基)苯甲酸
• IUPAC名称3-(methylthio)benzoic acid
• 其它别名3-(硫代甲基)苯甲酸; 3-(Methylsulfanyl)Benzoic Acid
• CAS编号825-99-0
• MFCD编号:MFCD00156993
• EINECS号:677-029-6
• FDA UNII编号:9F9KVQ2KQE
• 分子式:C8H8O2S分子量:168.21
• 产品CID: 1816462
• 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
• 产品信息参考;;;;
• InChIKey: PZGADOOBMVLBJE-UHFFFAOYSA-N
• InChI=1S/C8H8O2S/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)
• 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126-130°C
• 沸点321.5±25.0 °C at 760 mmHg
• 闪点148.2±23.2 °C
• 密度1.3±0.1 g/cm3
• pKa:4.05±0.10(预测)
• PSA:37.3
• LogP:2.1067
• 折射率1.613
• 蒸汽压0.0±0.7 mmHg at 25°C
• 溶解性Soluble In Methanol
• 敏感性常温常压下稳定，避免强氧化剂 接触
• 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针对LEDGF/P75-HIV内分泌相互作用的小型分子抑制剂的重新设计.

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P264-P280-P302+P352-P362+P364
• UN编号NONH for all modes of transport
• 危险品标志Xn
• 安全声明H303May be harmful if swallowed+H313Skin contact may be harmful+H333Inhalation may be harmful to the body
• 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 3-(Methylthio)Benzoic Acid 主要起始原料 Benzoic Acid, 3-(Methylthio)-, Methyl Ester
• 73771-35-4 = 825-99-0
  反应条件:1.1 Reagents: Chromic Acid (H2Cr2O7),Compd. With 1H-Benzimidazole (1:2) Solvents: Dimethyl Sulfoxide; 20 H,Rt1.2 Reagents: Sodium Hydroxide; Basified1.3 Reagents: Hydrochloric Acid Solvents: Water; Cooled
  标题:Kinetics And Correlation Analysis Of Reactivity In The Oxidation Of Substituted Benzaldehydes By Benzimidazolium Dichromate
  作者:Kumar,R.; Et Al
  参考文献:Oxidation Communications 日期:2014 卷标:37(2) 页码:424-439]
  
  4869-59-4 = 825-99-0
  反应条件:1.1 Reagents: Potassium Carbonate Solvents: Acetone
  标题:Analysis Of Structure-Activity Relationships For The 'A-Region' Of N-(4-T-Butylbenzyl)-N'-[4-(Methylsulfonylamino)Benzyl]Thiourea Analogues As Trpv1 Antagonists
  作者:Lee,Jeewoo; Et Al
  参考文献:Bioorganic & Medicinal Chemistry Letters 日期:2005 卷标:15(18) 页码:4136-4142]
  
  33733-73-2 = 825-99-0
  反应条件:1.1 Reagents: Butyllithium Solvents: Diethyl Ether,Hexane; 2 H,0 °C1.2 24 H1.3 Reagents: Sodium Bicarbonate Solvents: Water; Rt1.4 Reagents: Hydrochloric Acid Solvents: Water; Rt
  标题:Metallation Reactions. Part 35: A Change Of The Regiochemistry In The Metallation Of (Alkylthio)Arenes
  作者:Cabiddu,Maria G.; Et Al
  参考文献:Tetrahedron 日期:2004 卷标:60(17) 页码:3915-3920]
  
  99-05-8 = 825-99-0
  反应条件:1.1 Reagents: Sodium Nitrate,Hydrochloric Acid; Rt1.2 Reagents: Potassium Ethylxanthate,Sodium Carbonate Solvents: Water; Neutralized,70 °C1.3 Reagents: Sodium Hydroxide Solvents: Water; 5 H,Reflux
  标题:Spectroscopic Evidence For Steric Enhancement Of Resonance In Rhodium(Iii) Chloride Complexes
  作者:Babu,Penke Vijaya; Et Al
  参考文献:World Journal Of Pharmaceutical Research 日期:2017 卷标:6(10) 页码:901-923]
  
  90345-62-3 = 825-99-0
  反应条件:1.1 Reagents: Hydrogen Peroxide Catalysts: Bromoperoxidase Solvents: Isopropanol
  标题:Asymmetric Sulfoxidation Catalyzed By A Vanadium Bromoperoxidase: Substrate Requirements Of The Catalyst
  作者:Andersson,Malin A.; Et Al
  参考文献:Tetrahedron 日期:1998 卷标:54(50) 页码:15293-15304]
  
  73771-35-4 = 825-99-0
  反应条件:1.1 Reagents: Chromate(1-),Chlorotrioxo-,(T-4)-,Hydrogen,Compd. With Quinoline (1:1:1) Catalysts: P-Toluenesulfonic Acid Solvents: Dimethyl Sulfoxide; 15 H,318 K
  标题:Correlation Analysis Of Reactivity In The Oxidation Of Substituted Benzaldehydes By Quinolinium Chlorochro Mate: A Kinetic Approach
  作者:Choudhary,A.; Et Al
  参考文献:International Journal Of Chemistry (Mumbai 日期:2016 卷标:5(2) 页码:189-200

海关参考信息

• 2905110000-甲醇
  2906210000-苄醇
  2912110000-甲醛
  2912210000-苯甲醛
• 💡 提示：海关信息按照顺序优先匹配，如需确认的海关信息，请参考相关资料。
• 详情请参考：📖 海关编码查询和海关进出口税则

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