4-(Methylsulfonyl)benzoic acid

Base Information

• Chemical Name: 4-(Methylsulfonyl)benzoic acid
• CAS No.: 4052-30-6
• Molecular Formula: C8H8O4S
• Molecular Weight: 200.215
• Hs Code.: 29163100
• European Community (EC) Number: 223-756-5
• NSC Number: 11336
• UNII: JH6TZZ7RC7
• DSSTox Substance ID: DTXSID90193531
• Nikkaji Number: J135.796D
• Wikidata: Q72490885
• ChEMBL ID: CHEMBL99118
• Mol file: 4052-30-6.mol

Synonyms:4052-30-6;4-(Methylsulfonyl)benzoic acid;4-methylsulfonylbenzoic acid;4-methylsulphonylbenzoic acid;p-methylsulfonylbenzoic acid;4-(methylsulphonyl)benzoic acid;4-Methanesulfonyl-benzoic acid;Benzoic acid, 4-(methylsulfonyl)-;4-methanesulfonylbenzoic acid;p-(Methylsulphonyl)benzoic acid;C8H8O4S;p-(methylsulfonyl)benzoic acid;4-(Methanesulfonyl)benzoic acid;Benzoic acid, p-(methylsulfonyl)-;MFCD00007564;JH6TZZ7RC7;4-methylsulfonyl-benzoic acid;p-(Methylsulfonyl)-benzoic acid;EINECS 223-756-5;NSC-11336;4-Methylsulfonyl benzoic acid;4-MethylsulfonylbenzoicAcid;4-(Methylsulphonyl)benzoicacid;monomesyl benzoic acid;UNII-JH6TZZ7RC7;4methylsulfonylbenzoic acid;4-methansulfonylbenzoic acid;SCHEMBL34837;p-Methylsulfonyl-benzoic Acid;CHEMBL99118;4-methanesulfonyl benzoic acid;4-methylsulphonyl benzoic acid;4-methylsulphonyl-benzoic acid;4-methane sulfonyl benzoic acid;4-(methylsulfonyl) benzoic acid;4-(methylsulfonyl)-benzoic acid;4-(methanesulfonyl)-benzoic acid;DTXSID90193531;NSC11336;Benzoic acid, 4-(methylsulphonyl)-;BBL003546;NSC 11336;STK803107;2-(Methylsulphonyl)benzoic acid 98%;4-(Methylsulfonyl)benzoic acid, 97%;AKOS000202041;AC-1225;CS-W001125;PS-4412;SY002004;AM20061060;FT-0600628;M1932;EN300-10949;J-506478;J-620022;W-106347;Z57042070;F8889-9279

Chemical Property of 4-(Methylsulfonyl)benzoic acid

Chemical Property:

• Appearance/Colour: white powder
• Vapor Pressure: 3.03E-08mmHg at 25°C
• Melting Point: 268-271 °C(lit.)
• Refractive Index: 1.5500 (estimate)
• Boiling Point: 432.4 °C at 760 mmHg
• PKA: pK1:3.64 (25°C)
• Flash Point: 215.3 °C
• PSA: 79.82000
• Density: 1.392 g/cm³
• LogP: 1.86910
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: slight
• Water Solubility.: slight
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 200.01432991
• Heavy Atom Count: 13
• Complexity: 280

Purity/Quality:

99% ^*data from raw suppliers

4-(Methylsulfonyl)benzoic Acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn, Xi
• Hazard Codes: Xn,Xi
• Statements: 22
• Safety Statements: 24/25-26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CS(=O)(=O)C1=CC=C(C=C1)C(=O)O

Technology Process of 4-(Methylsulfonyl)benzoic acid

There total 35 articles about 4-(Methylsulfonyl)benzoic acid which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 100.0%

4-(Methylthio)benzaldehyde (3446-89-7) → 4-methylsulfonylbenzoic acid (4052-30-6)

Guidance literature:

With tert.-butylhydroperoxide; sodium hydroxide; at 70 ℃; for 2h;

DOI:10.1080/00397919408010580

Reference yield: 92.6%

4-(methylthio)benzoic acid (13205-48-6,562836-64-0) → 4-methylsulfonylbenzoic acid (4052-30-6)

Guidance literature:

With sodium hydroxide; Oxone<*>; sodium hydrogencarbonate; In water; acetone; for 1h; Ambient temperature;

DOI:10.1016/S0040-4039(00)73209-6

Reference yield: 89.0%

dicobalt octacarbonyl (15226-74-1,61091-28-9,61117-58-6) + 4-(methylsulfonyl)phenyl 2,3,4,5,6-pentafluorobenzenesulfonate → 4-methylsulfonylbenzoic acid (4052-30-6)

Guidance literature:

With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH₂Cl₂; potassium acetate; In 1,4-dioxane; water; at 20 ℃; for 16h; chemoselective reaction; Schlenk technique; Inert atmosphere;

DOI:10.1002/adsc.201600736

upstream raw materials:

4-methylphenyl methylsulfide

4-(methylthio)benzoic acid

4-(methylsulfonyl)benzonitrile

Methyl p-tolyl sulfone

Downstream raw materials:

methyl 4-(methanesulfonyl)benzoate

4-(methylsulfonyl)benzonitrile

AMSO

benzenesulfonyl-(4-methanesulfonyl-benzoyl)-amine

Refernces

• 1、 Bertini, Simone,Henryon, Dorothée,Edmunds, Andrew J. F.,Albrecht, Martin. "Pyridylidene Amide Ru Complex for Selective Oxidation in Organic Synthesis". supporting information. p. 1378 - 1382. Retrieved 2022/02/23.
• 2、 -. "Preparation method of P-methylsulfonyl benzoic acid". Paragraph 0024-0027; 0030-0033; 0036-0039; 0043-0047. . Retrieved 2021/10/13.