S-[(4-bromophenyl)methyl] ethanethioate

Base Information

• Chemical Name: S-[(4-bromophenyl)methyl] ethanethioate
• CAS No.: 351003-15-1
• Molecular Formula: C9H9 Br O S
• Molecular Weight: 245.14
• Hs Code.: 2930909090
• DSSTox Substance ID: DTXSID90408410
• Wikidata: Q82213882
• Mol file: 351003-15-1.mol

Synonyms:S-[(4-bromophenyl)methyl] ethanethioate;351003-15-1;4-Bromo-alpha-toluene thioacetate;SCHEMBL7185466;DTXSID90408410;4-Bromo-alpha-toluene thioacetate, 97%;thioacetic acid S-(4-bromo-benzyl)ester;thioacetic acid S-(4-bromo-benzyl) ester;4-BROMO-ALPHA-TOLUENE THIOLACETATE 97;Ethanethioic acid, S-[(4-bromophenyl)methyl] ester;J-019909

Chemical Property of S-[(4-bromophenyl)methyl] ethanethioate

Chemical Property:

• Vapor Pressure: 0.000723mmHg at 25°C
• Refractive Index: n20/D 1.593(lit.)
• Boiling Point: 106-108 °C0.01 mm Hg(lit.)
• Flash Point: 162 °F
• PSA: 42.37000
• Density: 1.476 g/mL at 25 °C(lit.)
• LogP: 3.22880
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 243.95575
• Heavy Atom Count: 12
• Complexity: 153

Purity/Quality:

99% ^*data from raw suppliers

4-BROMO-ALPHA-TOLUENE THIOACETATE 97.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(=O)SCC1=CC=C(C=C1)Br

Technology Process of S-[(4-bromophenyl)methyl] ethanethioate

There total 5 articles about S-[(4-bromophenyl)methyl] ethanethioate 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%

tiolacetic acid (507-09-5) + methanesulfonic acid 4-bromo-benzyl ester (237763-11-0) → thioacetic acid S-(4-bromo-benzyl)ester (351003-15-1)

Guidance literature:

With caesium carbonate; In N,N-dimethyl-formamide; at 20 ℃; for 2h;

DOI:10.1016/j.bmc.2004.01.002

Reference yield: 79.0%

1-bromomethyl-4-bromobenzene (589-15-1) → thioacetic acid S-(4-bromo-benzyl)ester (351003-15-1)

Guidance literature:

In acetonitrile; at 20 ℃; for 0.333333h;

DOI:10.1007/s13738-012-0093-4

Reference yield:

methanesulfonic acid 4-bromo-benzyl ester (237763-11-0) + potassium thioacetate (10387-40-3) → thioacetic acid S-(4-bromo-benzyl)ester (351003-15-1)

Guidance literature:

In dimethyl sulfoxide; at 20 ℃; for 16h;

upstream raw materials:

tiolacetic acid

methanesulfonic acid 4-bromo-benzyl ester

4-bromobenzenemethanol

1-bromomethyl-4-bromobenzene

Downstream raw materials:

N-(3-chlorophenyl)-N-isobutyl-1-(4-(4-(methylsulfonyl)piperazin-1-yl)phenyl)methanesulfonamide

(4-bromo-phenyl)-methanesulfonyl chloride

-benzyl-disulfid

4-bromobenzyl mercaptan