2-Bromo-1-(4-(methylsulfonyl)phenyl)ethanone

Base Information

• Chemical Name: 2-Bromo-1-(4-(methylsulfonyl)phenyl)ethanone
• CAS No.: 50413-24-6
• Molecular Formula: C9H9BrO3S
• Molecular Weight: 277.139
• Hs Code.: 2914390090
• European Community (EC) Number: 678-177-4
• UNII: VBF9OCP8XO
• DSSTox Substance ID: DTXSID10352845
• Nikkaji Number: J1.081.174K
• Wikidata: Q72448082
• Mol file: 50413-24-6.mol

Synonyms:50413-24-6;2-bromo-1-(4-(methylsulfonyl)phenyl)ethanone;2-Bromo-1-[4-(methylsulfonyl)phenyl]-1-ethanone;2-bromo-1-(4-methylsulfonylphenyl)ethanone;2-Bromo-1-(4-methanesulfonyl-phenyl)-ethanone;Ethanone, 2-bromo-1-[4-(methylsulfonyl)phenyl]-;2-bromo-1-[4-(methylsulfonyl)phenyl]ethanone;4-(METHYLSULPHONYL)PHENACYL BROMIDE;VBF9OCP8XO;2-bromo-1-(4-methanesulfonylphenyl)ethan-1-one;2-Bromo-4'-(methylsulfonyl)acetophenone;p-methylsulfonylphenacyl bromide;Ethanone, 2-bromo-1-(4-(methylsulfonyl)phenyl)-;alpha-bromo-4-Methylsulfonylacetophenone;UNII-VBF9OCP8XO;2-bromo-1-(4-methanesulfonylphenyl)ethanone;SCHEMBL125350;4-methylsulphonylphenacyl bromide;DTXSID10352845;JOCMYOUZIDSYFO-UHFFFAOYSA-N;BCP22643;MFCD00673134;2-bromo-4'-methylsulfonylacetophenone;2-bromo-4'-methanesulfonylacetophenone;AKOS000210897;SB37388;2-bromo-4'-methylsulphonyl acetophenone;2-bromo-4'-(methylsulfonyl) acetophenone;AC-16484;2bromo-1-(4-(methylsulfonyl)phenyl)ethanone;A7478;B2573;CS-0186566;FT-0619110;2-bromo-l-(4-(methylsulfonyl)phenyl)ethanone;EN300-11685;2-bromo-1-(4-(methylsulfonyl) phenyl)ethanone;2-bromo-1-(4-(methylsulfonyl)phenyl) ethanone;2-bromo-1-(4-methanesulphonylphenyl)-ethanone;D88941;2-bromo-l-(4-(methylsulfonyl) phenyl) ethanone;9W-0291;2-Bromo-1-[4-(methanesulfonyl)phenyl]ethan-1-one;J-508149;2-BROMO-1-(4-(METHANESULFONYL)PHENYL)ETHANONE;Z57980561;2-Bromo-1-[4-(methylsulfonyl)phenyl]-1-ethanone, AldrichCPR

Chemical Property of 2-Bromo-1-(4-(methylsulfonyl)phenyl)ethanone

Chemical Property:

• Appearance/Colour: Pale yellow crystalline powder
• Vapor Pressure: 1.52E-07mmHg at 25°C
• Melting Point: 126 °C
• Refractive Index: 1.564
• Boiling Point: 428.4 °C at 760 mmHg
• Flash Point: 212.9 °C
• PSA: 59.59000
• Density: 1.575 g/cm³
• LogP: 2.74850
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 275.94558
• Heavy Atom Count: 14
• Complexity: 297

Purity/Quality:

98% ^*data from raw suppliers

2-Bromo-1-[4-(methylsulfonyl)phenyl]-1-ethanone ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C
• Hazard Codes: C,Xi
• Statements: 34-36
• Safety Statements: 26-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-Bromo-1-(4-(methylsulfonyl)phenyl)ethanone

There total 12 articles about 2-Bromo-1-(4-(methylsulfonyl)phenyl)ethanone 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: 95.0%

2-bromo-1-(4-methylsulfanyl-phenyl)-ethanone (42445-46-5) → 2-bromo-1-(4-methanesulfonylphenyl)ethanone (50413-24-6)

Guidance literature:

With 3-chloro-benzenecarboperoxoic acid; at -5 - 0 ℃; for 3h;

Reference yield: 94.4%

4-(methanesulfonyl)acetophenone (10297-73-1) → 2-bromo-1-(4-methanesulfonylphenyl)ethanone (50413-24-6)

Guidance literature:

With bromine; In chloroform; at 34 - 36 ℃; for 0.25h; Solvent;

Reference yield: 90.0%

→ 2-bromo-1-(4-methanesulfonylphenyl)ethanone (50413-24-6)

Guidance literature:

upstream raw materials:

4-(methanesulfonyl)acetophenone

2-bromo-1-(4-methylsulfanyl-phenyl)-ethanone

4-(Methylthio)acetophenone

methyl-phenyl-thioether

Downstream raw materials:

2-Hydroxy-4-(2-hydroxyethyl)-2-(4-methylsulfonylphenyl)-morpholine

rofecoxib

1-(4-methanesulfonyl-phenyl)-2-morpholin-4-yl-ethanol

4-(4-(methylthio)phenyl)furan-2(5H)-one

Refernces

• 1、 Abdel-Rahman, Hamdy M.,Ali, Mohammed R. A.,Amin, Noha H.,Elsaadi, Mohammed T.,Ismael, Ahmed S.. "Design, synthesis and biological evaluation of new imidazo[1,2-a]pyridine derivatives as selective COX-2 inhibitors". . . Retrieved 2021/10/22.
• 2、 Sa?l?k, Begüm Nurpelin,Osmaniye, Derya,Levent, Serkan,?evik, Ulviye Acar,?avu?o?lu, Betül Kaya,?zkay, Yusuf,Kaplanc?kl?, Zafer As?m. "Design, synthesis and biological assessment of new selective COX-2 inhibitors including methyl sulfonyl moiety". . . Retrieved 2020/10/20.