S-(p-Bromophenyl) thiobenzoate

Base Information

• Chemical Name: S-(p-Bromophenyl) thiobenzoate
• CAS No.: 28122-80-7
• Molecular Formula: C13H9 Br O S
• Molecular Weight: 293.184
• Hs Code.: 2930909090
• NSC Number: 99115
• DSSTox Substance ID: DTXSID40182399
• Nikkaji Number: J42.028J
• Wikidata: Q83053073
• Mol file: 28122-80-7.mol

Synonyms:S-(p-Bromophenyl) thiobenzoate;28122-80-7;NSC 99115;Benzenecarbothioic acid, S-(4-bromophenyl) ester;BRN 1961381;BENZOIC ACID, THIO-, S-(p-BROMOPHENYL) ESTER;NSC99115;WLN: ER DSVR;C13H9BrOS;C13-H9-Br-O-S;S-(4-bromophenyl) benzothioate;4-Bromo-1-(benzoylthio)benzene;SCHEMBL11036672;DTXSID40182399;s-(4-Bromophenyl)benzenecarbothioate;NSC-99115;Benzoic acid, S-(p-bromophenyl) ester;LS-38326

Chemical Property of S-(p-Bromophenyl) thiobenzoate

Chemical Property:

• Vapor Pressure: 1.62E-05mmHg at 25°C
• Melting Point: 82-84 °C
• Boiling Point: 364.9°Cat760mmHg
• Flash Point: 174.5°C
• PSA: 42.37000
• Density: 1.53g/cm³
• LogP: 4.38160
• XLogP3: 4.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 291.95575
• Heavy Atom Count: 16
• Complexity: 230

Purity/Quality:

97% ^*data from raw suppliers

S-(PARA-BROMOPHENYL) THIOBENZOATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C(=O)SC2=CC=C(C=C2)Br

Technology Process of S-(p-Bromophenyl) thiobenzoate

There total 14 articles about S-(p-Bromophenyl) thiobenzoate 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: 96.0%

tert-butyl benzoyl(tert-butoxycarbonyl)carbamate (135364-97-5) + para-bromobenzenethiol (106-53-6) → 4-substituted phenylthiol benzoate (28122-80-7)

Guidance literature:

With sodium carbonate; In 1,4-dioxane; at 80 ℃; for 18h; Inert atmosphere;

DOI:10.1177/1747519819873514

Reference yield: 94.0%

para-bromobenzenethiol (106-53-6) + Benzoylformic acid (611-73-4) → 4-substituted phenylthiol benzoate (28122-80-7)

Guidance literature:

With dipotassium peroxodisulfate; In water; acetonitrile; at 70 ℃; for 24h; Inert atmosphere; Schlenk technique; Sealed tube;

DOI:10.1039/c5ob00769k

Reference yield: 85.0%

benzoyl chloride (98-88-4) + para-bromobenzenethiol (106-53-6) → 4-substituted phenylthiol benzoate (28122-80-7)

Guidance literature:

With 1,1,1,3',3',3'-hexafluoro-propanol; In neat (no solvent); at 20 ℃; for 0.0166667h; Green chemistry;

DOI:10.1016/j.tetlet.2017.04.004

upstream raw materials:

benzoyl chloride

para-bromobenzenethiol

thiobenzoic acid

1,4-bromoiodobenzene

Downstream raw materials:

4-bromophenyl dithiobenzoate

trans-1-(p-Brom)-phenyl-thiostilben

Refernces

• 1、 Zheng, Zhao-Jing,Jiang, Cheng,Shao, Peng-Cheng,Liu, Wen-Fei,Zhao, Tian-Tian,Xu, Peng-Fei,Wei, Hao. "Controlled Ni-catalyzed mono- and double-decarbonylations of α-ketothioesters". . p. 1907 - 1910. Retrieved 2019/05/02.
• 2、 Tao, Jiasi,Yu, Weijie,Luo, Jin,Wang, Tao,Ge, Wanling,Zhang, Ziwei,Yang, Bingjie,Xiong, Fei. "Na2CO3-promoted thioesterification via N–C bond cleavage of amides to construct thioester derivatives". . p. 486 - 492. Retrieved 2019/11/03.