2-(Methylsulfonyl)benzoic acid

Base Information

• Chemical Name: 2-(Methylsulfonyl)benzoic acid
• CAS No.: 33963-55-2
• Molecular Formula: C8H8O4S
• Molecular Weight: 200.215
• Hs Code.: 29163990
• European Community (EC) Number: 629-996-0
• NSC Number: 140153
• DSSTox Substance ID: DTXSID20300953
• Nikkaji Number: J2.353.020A
• Wikidata: Q82044411
• Mol file: 33963-55-2.mol

Synonyms:2-(methylsulfonyl)benzoic acid;33963-55-2;2-methylsulfonylbenzoic acid;2-methanesulfonylbenzoic acid;2-methanesulfonyl-benzoic acid;Benzoic acid, 2-(methylsulfonyl)-;2-(methylsulfonyl)benzenecarboxylic acid;2-(methylsulphonyl)benzoic acid;MFCD00216492;methylsulfonylbenzoic acid;2-(Methylsulfonyl)benzoicAcid;NSC140153;SODIUMCHLORATE;Maybridge3_003169;2-methylsulphonylbenzoic acid;Oprea1_233472;SCHEMBL34748;2-(Methanesulfonyl)benzoic acid;DTXSID20300953;BZSXEZOLBIJVQK-UHFFFAOYSA-N;HMS1440A01;CCG-50045;AKOS000202040;5L-603S;AC-2866;CS-W002528;NSC-140153;IDI1_014556;AM808239;SY003199;A6009;FT-0676480;EN300-10940;AA-516/30011012;SR-01000639454-1;Z57044274;F2167-2593

Chemical Property of 2-(Methylsulfonyl)benzoic acid

Chemical Property:

• Appearance/Colour: White to light yellow or light green powder
• Vapor Pressure: 1.93E-08mmHg at 25°C
• Melting Point: 136-141 °C
• Refractive Index: 1.5500 (estimate)
• Boiling Point: 437.8 °C at 760 mmHg
• Flash Point: 218.6 °C
• PSA: 79.82000
• Density: 1.393 g/cm³
• LogP: 1.86910
• 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: 288

Purity/Quality:

99.5% ^*data from raw suppliers

2-(Methylsulfonyl)benzoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38-41
• Safety Statements: 37/39-26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CS(=O)(=O)C1=CC=CC=C1C(=O)O

Technology Process of 2-(Methylsulfonyl)benzoic acid

There total 13 articles about 2-(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:

3-hydroxy-1,1-dioxo-1λ6-benzo[b]thiophene-2-carboxylic acid ethyl ester (412345-55-2) → 2-(methylsulfonyl)benzoic acid (33963-55-2) + 2-carboxymethanesulfonyl-benzoic acid (1209-81-0)

Guidance literature:

Reference yield:

methyl o-tolyl sulfide (14092-00-3) → 2-(methylsulfonyl)benzoic acid (33963-55-2)

Guidance literature:

With alkaline aqueous KMnO₄;

DOI:10.1021/ja01561a037

Reference yield:

Phenyl 2-(methylsulfonyl)benzoate → 2-(methylsulfonyl)benzoic acid (33963-55-2) + phenol (108-95-2,27073-41-2)

Guidance literature:

With sodium hydroxide; In dimethyl sulfoxide; at 25 ℃; Further Variations:; reagent concentrations; Kinetics;

DOI:10.1135/cccc20010770

upstream raw materials:

3-methoxy-benzo[b]thiophene-1,1-dioxide

methyl o-tolyl sulfide

1-benzothiophen-3(2H)-one 1,1-dioxide

1-methyl-4-nitrosobenzene

Downstream raw materials:

2-methylsulfonylbenzoyl chloride

C₁₈H₂₆N₂O₅S

Refernces

• 1、 Bauerova, Ingrid,Ludwig, Miroslav. "Substituent effects on the base-catalysed hydrolysis of phenyl esters of ortho-substituted benzoic acids". . p. 770 - 784. Retrieved 2007/10/03.