O-Phenyl benzenecarbothioate

Base Information

• Chemical Name: O-Phenyl benzenecarbothioate
• CAS No.: 16911-57-2
• Molecular Formula: C13H10OS
• Molecular Weight: 214.288
• DSSTox Substance ID: DTXSID70535672
• Nikkaji Number: J706.891C
• Wikidata: Q82410053
• Mol file: 16911-57-2.mol

Synonyms:O-Phenyl benzenecarbothioate;Phenylthiobenzoat;16911-57-2;SCHEMBL3087539;DTXSID70535672

Chemical Property of O-Phenyl benzenecarbothioate

Chemical Property:

• XLogP3: 4.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 214.04523611
• Heavy Atom Count: 15
• Complexity: 203

Purity/Quality:

95% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C(=S)OC2=CC=CC=C2

Technology Process of O-Phenyl benzenecarbothioate

There total 11 articles about O-Phenyl benzenecarbothioate 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: 87.0%

phenylcarbonochloridothioate (1005-56-7) → thiobenzoic acid O-phenyl ester (16911-57-2)

Guidance literature:

In tetrahydrofuran; chlorobenzene;

Reference yield: 34.0%

phenylmagnesium bromide (100-58-3) + phenylcarbonochloridothioate (1005-56-7) → thiobenzoic acid O-phenyl ester (16911-57-2)

Guidance literature:

In tetrahydrofuran; at -78 - 20 ℃; for 3h; Inert atmosphere;

DOI:10.1021/jacs.8b07268

Reference yield:

thiobenzophenone S-oxide (15848-07-4) → benzophenone (119-61-9) + thiobenzoic acid O-phenyl ester (16911-57-2) + phenyl thiobenzoate (884-09-3) + C13H10OS + 2,2-diphenyloxathiirane (60870-95-3)

Guidance literature:

In diethyl ether; ethanol; methylbutane; at -196.1 ℃; Mechanism; Irradiation; magnetic susceptibility measurements variation of wavelength during the reaction;

DOI:10.1016/S0040-4020(01)92060-5

upstream raw materials:

phenyl thiocyanate

thiobenzoic acid

benzoic acid phenyl ester

thiobenzophenone S-oxide

Downstream raw materials:

(benzyloxy)benzene

phenolate

N-ethylbenzothioamide

N-benzyl-benzenecarbothioamide