3H-1,2-Dithiol-3-one, 5-phenyl-

Base Information

• Chemical Name: 3H-1,2-Dithiol-3-one, 5-phenyl-
• CAS No.: 827-42-9
• Deprecated CAS: 94735-42-9
• Molecular Formula: C9H6OS2
• Molecular Weight: 194.278
• Hs Code.: 2930909090
• NSC Number: 185352,33610
• UNII: IVT9U4E26Z
• DSSTox Substance ID: DTXSID3061186
• Nikkaji Number: J132.877H
• Wikidata: Q81989354
• ChEMBL ID: CHEMBL1904477
• Mol file: 827-42-9.mol

Synonyms:5-phenyldithiol-3-one;3H-1,2-Dithiol-3-one, 5-phenyl-;5-Phenyl-3H-1,2-dithiol-3-one;827-42-9;5-phenyl-1,2-dithiol-3-one;MLS002607848;NSC 33610;IVT9U4E26Z;5-Phenyl-1,2-dithiole-3-one;NSC33610;NSC-33610;NSC 185352;NSC-185352;SMR000054729;5-phenyl-3-dithiolone;ChemDiv3_001147;UNII-IVT9U4E26Z;cid_70011;SCHEMBL7774073;CHEMBL1904477;DTXSID3061186;BDBM91351;HMS1476E03;HMS3078D05;5-phenyl-3h-1,2-dithiole-3-one;CCG-2124;NSC185352;AKOS001609276;5-Phenyl-3H-1,2-dithiol-3-one #;IDI1_020113;NCGC00172943-01;1,2-DITHIOL-3-ONE, 5-PHENYL-;3-PHENYL-1,2-DITHIA-3-CYCLOPENTEN-5-ONE;AE-848/00893001;SR-01000415865;SR-01000415865-1;BRD-K95851104-001-01-0

Chemical Property of 3H-1,2-Dithiol-3-one, 5-phenyl-

Chemical Property:

• Vapor Pressure: 2.35E-05mmHg at 25°C
• Refractive Index: 1.706
• Boiling Point: 359.6°Cat760mmHg
• Flash Point: 167.4°C
• PSA: 73.55000
• Density: 1.391g/cm³
• LogP: 2.83680
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 193.98600716
• Heavy Atom Count: 12
• Complexity: 217

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C2=CC(=O)SS2

Technology Process of 3H-1,2-Dithiol-3-one, 5-phenyl-

There total 29 articles about 3H-1,2-Dithiol-3-one, 5-phenyl- 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: 50.0%

Methyl cinnamate (103-26-4,1754-62-7) → 5-phenyl-3H-1,2-dithiol-3-one (827-42-9)

Guidance literature:

With sulfur; In neat (no solvent); at 250 ℃;

Reference yield: 44.0%

(5-methyl-pyridin-2-yl)amine (1603-41-4) + 3-chloro-5-phenyl-1,2-dithiolylium chloride → 5-phenyl-3H-1,2-dithiol-3-one (827-42-9) + 5-phenyl-3H-1,2-dithiole-3-thione (3445-76-9) + 5-methyl-3-thiobenzoylmethylene-3H-pyrido<2,1-c><1,2,4>thiadiazole (81509-81-1) + 3-methyl-6-(5-phenyl-1,2-dithiol-3-ylideneamino)pyridine (78978-46-8)

Guidance literature:

In ethanol; for 0.166667h; Heating;

Reference yield: 43.0%

2-aminopyrimidine (109-12-6) + 3-chloro-5-phenyl-1,2-dithiolylium chloride → 5-phenyl-3H-1,2-dithiol-3-one (827-42-9) + 5-phenyl-3H-1,2-dithiole-3-thione (3445-76-9) + 2-(5-phenyl-1,2-dithiol-3-ylideneamino)pyrimidine (81509-84-4)

Guidance literature:

In ethanol; for 0.166667h; Heating;

upstream raw materials:

ethyl 3-phenyl-2-propenoate

5-phenyl-3H-1,2-dithiole-3-thione

chloroform

mercury(II) diacetate

Downstream raw materials:

(β-carboxymethylsulfanyl-cinnamoylmercapto)-acetic acid

N,N-diphenylurea

2,5-diphenyl-2H-pyrazole-3,4-dione 4-phenylhydrazone

5-phenyl-3H-1,2-dithiole-3-thione