Acetic acid, [[(3-bromophenyl)methyl]thio]-

Base Information

• Chemical Name: Acetic acid, [[(3-bromophenyl)methyl]thio]-
• CAS No.: 98288-01-8
• Molecular Formula: C9H9BrO2S
• Molecular Weight: 261.139
• DSSTox Substance ID: DTXSID10402137
• Wikidata: Q82205507
• Mol file: 98288-01-8.mol

Synonyms:98288-01-8;Acetic acid, [[(3-bromophenyl)methyl]thio]-;2-[(3-bromophenyl)methylsulfanyl]acetic acid;[(3-bromobenzyl)thio]acetic acid;CBMicro_043404;Cambridge id 6054778;2-{[(3-bromophenyl)methyl]sulfanyl}acetic acid;DTXSID10402137;2-((3-Bromobenzyl)thio)aceticacid;2-((3-Bromobenzyl)thio)acetic acid;[(3-bromobenzyl)sulfanyl]acetic acid;AKOS000118306;NCGC00339374-01;BIM-0043284.P001;EN300-12905;AB00102245-01;AB00102245-03;AF-499/00041018;Z19692009

Chemical Property of Acetic acid, [[(3-bromophenyl)methyl]thio]-

Chemical Property:

• PSA: 62.60000
• LogP: 2.76690
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 259.95066
• Heavy Atom Count: 13
• Complexity: 175

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)Br)CSCC(=O)O

Technology Process of Acetic acid, [[(3-bromophenyl)methyl]thio]-

There total 1 articles about Acetic acid, [[(3-bromophenyl)methyl]thio]- 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: 91.7%

meta-bromobenzyl bromide (823-78-9) + mercaptoacetic acid (68-11-1) → 2-(3-bromobenzylthio)acetic acid (98288-01-8)

Guidance literature:

With sodium hydroxide; In methanol; at 20 ℃; for 1h;

DOI:10.3390/molecules24224034

Reference yield: 85.8%

2-(3-bromobenzylthio)acetic acid (98288-01-8) → 2-[(3-bromobenzyl)sulfonyl]acetic acid (98288-12-1)

Guidance literature:

With dihydrogen peroxide; In acetic acid; at 40 - 45 ℃; for 4h;

DOI:10.3390/molecules24224034

Reference yield:

2-(3-bromobenzylthio)acetic acid (98288-01-8) → 6-bromo-3-[(3-bromobenzyl)sulfonyl]-2H-chromen-2-one

Guidance literature:

Multi-step reaction with 2 steps

1: dihydrogen peroxide / acetic acid / 4 h / 40 - 45 °C

2: dmap; dicyclohexyl-carbodiimide / tetrahydrofuran / 1 h / 20 °C

With dmap; dihydrogen peroxide; dicyclohexyl-carbodiimide; In tetrahydrofuran; acetic acid;

DOI:10.3390/molecules24224034

upstream raw materials:

meta-bromobenzyl bromide

mercaptoacetic acid

Downstream raw materials:

rac. m-bromobenzylsulfinyl acetic acid

2-[(3-bromobenzyl)sulfonyl]acetic acid

(3-Bromo-phenylmethanesulfinyl)-acetic acid methyl ester