Benzenecarbodithioic acid phenyl ester

Base Information

• Chemical Name: Benzenecarbodithioic acid phenyl ester
• CAS No.: 949-00-8
• Molecular Formula: C13H10S2
• Molecular Weight: 230.354
• DSSTox Substance ID: DTXSID30444059
• Nikkaji Number: J680.751H
• Wikidata: Q82262066
• Mol file: 949-00-8.mol

Synonyms:benzenecarbodithioic acid phenyl ester;phenyl dithiobenzoate;949-00-8;phenyl benzenecarbodithioate;SCHEMBL2253610;DTXSID30444059

Chemical Property of Benzenecarbodithioic acid phenyl ester

Chemical Property:

• XLogP3: 4.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 230.02239267
• Heavy Atom Count: 15
• Complexity: 201

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)SC2=CC=CC=C2

Technology Process of Benzenecarbodithioic acid phenyl ester

There total 22 articles about Benzenecarbodithioic acid phenyl ester 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%

phenyl dithiobenzoate S-oxide (19292-22-9,19292-23-0,33147-82-9) → phenyl dithiobenzoate (949-00-8)

Guidance literature:

With tetraphosphorus decasulfide; In 1,2-dichloro-ethane; at 83 ℃; for 1h;

DOI:10.1055/s-1981-29423

Reference yield: 90.0%

O-(1-(N,4-dimethylphenylsulfonamido)vinyl) benzothioate + thiophenol (108-98-5) → phenyl dithiobenzoate (949-00-8)

Guidance literature:

With caesium carbonate; In acetonitrile; for 0.0833333h; Schlenk technique; Inert atmosphere;

DOI:10.1021/acs.orglett.0c02402

Reference yield: 85.0%

2-benzenethiocarbonylthio-1-methylpyridinium iodide (129256-80-0) + sodium thiophenolate (930-69-8) → phenyl dithiobenzoate (949-00-8)

Guidance literature:

at 20 ℃;

upstream raw materials:

Hexakis-phenylmercapto-ethan

phenyl thiobenzoate

sodium thiophenolate

1-(chloro-phenyl-methylene)-piperidinium; chloride

Downstream raw materials:

di(p-tolyl) disulfide

phenyl thiobenzoate

S-(4-methylphenyl) thiobenzoate

4-(phenyldisulfanyl)toluene

Refernces

• 1、 Yao, Chaochao,Yang, Jinhua,Lu, Xiaobiao,Zhang, Shuyu,Zhao, Junfeng. "Ynamide-Mediated Thionoester and Dithioester Syntheses". . p. 6628 - 6631. Retrieved 2020/09/02.
• 2、 Hewitt, Russell J.,Ong, Michelle Jui Hsien,Lim, Yi Wee,Burkett, Brendan A.. "Investigations of the Thermal Responsiveness of 1,4,2-Oxathiazoles". supporting information. p. 6687 - 6700. Retrieved 2015/10/29.