2-(4-(Methylsulfonyl)phenyl)acetic acid

Base Information

• Chemical Name: 2-(4-(Methylsulfonyl)phenyl)acetic acid
• CAS No.: 90536-66-6
• Molecular Formula: C9H10O4S
• Molecular Weight: 214.242
• Hs Code.: 29309090
• UNII: C39I2W89XI
• DSSTox Substance ID: DTXSID70341331
• Nikkaji Number: J373.565F
• Wikidata: Q27275141
• Mol file: 90536-66-6.mol

Synonyms:90536-66-6;4-(Methylsulfonyl)phenylacetic acid;2-(4-(Methylsulfonyl)phenyl)acetic acid;4-methylsulphonylphenylacetic acid;4-mesylphenylacetic acid;(4-methanesulfonylphenyl)acetic acid;2-[4-(methylsulfonyl)phenyl]acetic acid;[4-(Methylsulfonyl)phenyl]acetic acid;2-(4-methylsulfonylphenyl)acetic acid;4-METHYLSULFONYLPHENYLACETIC ACID;4-(methanesulfonyl)phenylacetic acid;2-(4-Methanesulfonylphenyl)Acetic Acid;C39I2W89XI;BENZENEACETIC ACID, 4-(METHYLSULFONYL)-;4-methylsulfonyl benzeneacetic acid;4-(Methylsulfonyl)benzeneacetic acid;MFCD00216495;4-(Methylsulfonyl)-benzeneacetic acid;4-(Methylsulfonyl)-phenyl acetic acid;2-[4-(Methylsulfonyl)phenyl]acetic acid;4-Mesylbenzeneacetic acid;4-mesyl-phenylacetic acid;UNII-C39I2W89XI;Oprea1_189315;SCHEMBL168163;AMY478;DTXSID70341331;4-Methanesulfonylphenylacetic acid;4-methanesulphonylphenylacetic acid;HMS1664F14;BCP07428;CS-B0763;4-(methylsulphonyl)phenylacetic acid;4-(methylsulfonyl) phenylacetic acid;4-(methylsulfonyl)phenyl acetic acid;Benzenacetic acid, 4-methylsulfonyl-;CCG-48327;STK503807;4-(methanesulfonyl)phenyl acetic acid;AKOS000279299;(4-methanesulfonyl-phenyl)-acetic acid;AB04884;DS-7927;2-(4-(Methylsulfonyl)phenyl)aceticacid;[4-(Methylsulfonyl)phenyl]acetic acid #;SY028982;4-(Methylsulfonyl)phenylacetic acid, 97%;FT-0616799;M1899;EN300-220117;SR-01000637878-1;BRD-K15278633-001-01-3;Q27275141;Z362118826

Chemical Property of 2-(4-(Methylsulfonyl)phenyl)acetic acid

Chemical Property:

• Appearance/Colour: White solid.
• Vapor Pressure: 1.26E-08mmHg at 25°C
• Melting Point: 134-139 ºC
• Refractive Index: 1.6000 (estimate)
• Boiling Point: 443 ºC at 760 mmHg
• PKA: 3.90±0.10(Predicted)
• Flash Point: 221.7ºC
• PSA: 79.82000
• Density: 1.35 g/cm³
• LogP: 1.79800
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: DMSO (Slightly), Methanol (Slightly)
• Water Solubility.: slight
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 214.02997997
• Heavy Atom Count: 14
• Complexity: 293

Purity/Quality:

99%, ^*data from raw suppliers

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

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CS(=O)(=O)C1=CC=C(C=C1)CC(=O)O
• Uses: 4-(Methylsulfonyl)phenylacetic acid is an important raw material and intermediate used in organic synthesis, pharmaceuticals agrochemicals and dyestuff fields.

Technology Process of 2-(4-(Methylsulfonyl)phenyl)acetic acid

There total 12 articles about 2-(4-(Methylsulfonyl)phenyl)acetic 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: 89.0%

carbon monoxide (201230-82-2) + 4-(methylsulfonyl)benzyl bromide (53606-06-7) → 4-(methylsulfonyl)phenylacetic acid (90536-66-6)

Guidance literature:

With chloro(1,5-cyclooctadiene)rhodium(I) dimer; potassium iodide; In formic acid; at 60 ℃; for 18h; under 760 Torr;

DOI:10.1016/S0040-4039(00)01327-7

Reference yield: 85.0%

2-(4-methanesulfonylphenyl)-1-(morpholin-4-yl)ethanethione → 4-(methylsulfonyl)phenylacetic acid (90536-66-6)

Guidance literature:

2-(4-methanesulfonylphenyl)-1-(morpholin-4-yl)ethanethione; With sodium hydroxide; In ethanol; at 80 - 85 ℃; for 6h;

With hydrogenchloride; In water; at 0 ℃; pH=2;

Reference yield: 84.0%

4-(methylthio)phenylacetaldehyde (109347-44-6) → 4-(methylsulfonyl)phenylacetic acid (90536-66-6)

Guidance literature:

With sodium tungstate; dihydrogen peroxide; sodium carbonate; In water; Reagent/catalyst;

upstream raw materials:

carbon monoxide

4-(methylsulfonyl)benzyl bromide

4-(methanesulfonyl)acetophenone

2-(4-(methylthio)phenyl)acetic acid

Downstream raw materials:

1-(6-methyl-3-pyridinyl)-2-[4-(methylsulfonyl)phenyl]ethanone

N-(1-benzyl-piperidin-4-yl)-N-ethyl-2-(4-methanesulfonyl-phenyl)-acetamide

2-(4-methanesulfonyl-phenyl)-1-pyridin-3-yl-ethanone

(4-methanesulfonyl-phenyl)-acetic acid methyl ester

Refernces

• 1、 -. "Preparation method of etoricoxib intermediate 4-methylsulphonyl phenylacetic acid". Paragraph 0032; 0033. . Retrieved 2018/03/26.
• 2、 -. "FUSED THIOPHENE AND THIAZOLE DERIVATIVES AS ROR GAMMA MODULATORS". Page/Page column 33; 35; 37. . Retrieved 2015/07/16.