3-Methylsulfonylphenylacetic acid

Base Information

• Chemical Name: 3-Methylsulfonylphenylacetic acid
• CAS No.: 1877-64-1
• Molecular Formula: C9H10O4S
• Molecular Weight: 214.242
• Hs Code.: 2916399090
• European Community (EC) Number: 674-354-5
• DSSTox Substance ID: DTXSID70375494
• Nikkaji Number: J487.385H
• Wikidata: Q82164038
• Mol file: 1877-64-1.mol

Synonyms:1877-64-1;3-methylsulfonylphenylacetic acid;3-(Methylsulfonyl)phenylacetic acid;2-(3-(Methylsulfonyl)phenyl)acetic acid;2-(3-methylsulfonylphenyl)acetic Acid;3-(methylsulphonyl)phenylacetic acid;2-(3-methanesulfonylphenyl)acetic acid;Benzeneacetic acid, 3-(methylsulfonyl)-;MFCD03426066;SCHEMBL335277;3-methylsulfonylphenylaceticacid;DTXSID70375494;3-Methylsulfonylbenzeneacetic acid;RUGDYDBEYAHJCD-UHFFFAOYSA-N;AMY20292;BAA87764;3-(methanesulfonyl)phenylacetic acid;AKOS015852522;[3-(Methanesulfonyl)phenyl]acetic acid;AB14760;PS-5983;2-(3-methylsulfonylphenyl)ethanoic acid;SY004168;FT-0676544;3-methylsulfonylphenylacetic acid, AldrichCPR;EN300-1987108;A813169

Chemical Property of 3-Methylsulfonylphenylacetic acid

Chemical Property:

• Vapor Pressure: 3.15E-09mmHg at 25°C
• Melting Point: 95-98°C
• Boiling Point: 459.2oC at 760 mmHg
• PKA: 4.07±0.10(Predicted)
• Flash Point: 231.5oC
• PSA: 79.82000
• Density: 1.35g/cm3
• LogP: 1.79800
• Storage Temp.: 2-8°C
• XLogP3: 0.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 214.02997997
• Heavy Atom Count: 14
• Complexity: 301

Purity/Quality:

97% ^*data from raw suppliers

3-MethylsulfonylphenylaceticAcid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 37/38-41
• Safety Statements: 26-39

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-Methylsulfonylphenylacetic acid

There total 1 articles about 3-Methylsulfonylphenylacetic 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:

→ 2-(3-(methylsulfonyl)phenyl)acetic acid (1877-64-1)

Guidance literature:

3-Methylsulfonyl-acetophenon 1) Morpholin, Schwefel, Δ 2) wss. KOH;

DOI:10.1021/ja01077a028

Reference yield: 99.0%

2-(3-(methylsulfonyl)phenyl)acetic acid (1877-64-1) + 4'-amino-2',6'-dichloro-4-isobutyl-[1,1'-biphenyl]-3-carbonitrile → N-(2,6-dichloro-3'-cyano-4'-isobutyl-[1,1'-biphenyl]-4-yl)-2-(3-(methylsulfonyl)phenyl)acetamide

Guidance literature:

With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; In dichloromethane; at 20 ℃; for 3h;

Reference yield: 98.0%

methanol (67-56-1) + 2-(3-(methylsulfonyl)phenyl)acetic acid (1877-64-1) → (3-methanesulfonylphenyl)acetic acid methyl ester (847150-07-6)

Guidance literature:

With sulfuric acid; at 50 ℃;

Downstream raw materials:

N-[5-chloro-2-(5-oxo-4,5-dihydro-[1,2,4]oxadiazol-3-yl)-phenyl]-2-(3-methanesulfonyl-phenyl)-acetamide

2-[3-(methanesulfonyl)phenyl]ethan-1-ol

3-(4-fluoro-phenyl)-2-(3-methanesulfonylphenyl)-propionic acid methyl ester

3-(4-fluoro-phenyl)-2-(3-methane-sulfonylphenyl)propionic acid