S-(p-Bromophenyl) thioacetate

Base Information

• Chemical Name: S-(p-Bromophenyl) thioacetate
• CAS No.: 28122-76-1
• Molecular Formula: C8H7 Br O S
• Molecular Weight: 231.113
• Hs Code.: 2930909090
• European Community (EC) Number: 626-874-9
• NSC Number: 99890
• DSSTox Substance ID: DTXSID80182398
• Nikkaji Number: J54.970C
• Wikidata: Q83053072
• Mol file: 28122-76-1.mol

Synonyms:4-Bromophenylthioacetate;28122-76-1;S-(p-Bromophenyl) thioacetate;S-(4-bromophenyl) ethanethioate;Ethanethioic acid, S-(4-bromophenyl) ester;C8H7BrOS;NSC 99890;BRN 1940540;ACETIC ACID, THIO-, S-(p-BROMOPHENYL) ESTER;4-06-00-01654 (Beilstein Handbook Reference);NSC99890;WLN: ER DSV1;C8-H7-Br-O-S;S-(4-bromophenyl) thioacetate;4-Bromophenylthioacetate, 97%;SCHEMBL13429891;DTXSID80182398;NSC-99890;Acetic acid, S-(p-bromophenyl) ester;1-[(4-bromophenyl)sulfanyl]ethan-1-one;Thioacetic acid S-(4-bromophenyl) ester;J-016980

Chemical Property of S-(p-Bromophenyl) thioacetate

Chemical Property:

• Vapor Pressure: 0.00223mmHg at 25°C
• Melting Point: 51-55 °C(lit.)
• Boiling Point: 96 °C1 mm Hg(lit.)
• Flash Point: 128.7°C
• PSA: 42.37000
• Density: 1.57g/cm³
• LogP: 3.08770
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 229.94010
• Heavy Atom Count: 11
• Complexity: 141

Purity/Quality:

98%,99%, ^*data from raw suppliers

4-Bromophenylthioacetate 97% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 22-43
• Safety Statements: 36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(=O)SC1=CC=C(C=C1)Br

Technology Process of S-(p-Bromophenyl) thioacetate

There total 11 articles about S-(p-Bromophenyl) thioacetate 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: 99.0%

acetic anhydride (108-24-7) + para-bromobenzenethiol (106-53-6) → acetyl 4-bromo-thiophenolate (28122-76-1)

Guidance literature:

With 2,3-dihydro-5,7-bismethyl-1,4-diazepine monohydroperchlorate; In neat (no solvent); at 40 ℃; for 1.5h;

DOI:10.1039/c6ra28882k

Reference yield: 95.0%

bis(4-bromophenyl)disulfide (5335-84-2) + acetic anhydride (108-24-7) → acetyl 4-bromo-thiophenolate (28122-76-1)

Guidance literature:

With rongalite; cesium fluoride; In water; N,N-dimethyl-formamide; at 20 ℃; for 0.0833333h;

DOI:10.1016/j.tet.2010.07.023

Reference yield: 94.0%

tert-butyl 4-bromophenyl sulfide (25752-90-3) + acetyl chloride (75-36-5) → acetyl 4-bromo-thiophenolate (28122-76-1)

Guidance literature:

With bromine; acetic acid; at 20 ℃;

DOI:10.1039/b408677e

upstream raw materials:

para-bromobenzenethiol

acetyl chloride

acetic anhydride

tert-butyl 4-bromophenyl sulfide

Downstream raw materials:

acetylsulfanyl-4-(ethynyl)benzene

acetamide

Refernces

• 1、 Bandini, Marco,Bertuzzi, Giulio,Gazzano, Massimo,Kovtun, Alessandro,Lombardi, Lorenzo,Mazzaro, Raffaello,Morandi, Vittorio. "NiNP@rGO Nanocomposites as Heterogeneous Catalysts for Thiocarboxylation Cross-Coupling Reactions". . . Retrieved 2021/12/17.
• 2、 Aliev,Belovezhets,Oparina. "Fungicidal Activity of S-Esters of Thiocarboxylic Acids as Antimicrobial Additives to Petroleum Products". . p. 99 - 105. Retrieved 2019/04/27.