3-Benzoyl-3-(phenylthiocarbamoyl)acetone

Base Information

• Chemical Name: 3-Benzoyl-3-(phenylthiocarbamoyl)acetone
• CAS No.: 13196-38-8
• Molecular Formula: C17H15NO2S
• Molecular Weight: 297.378
• DSSTox Substance ID: DTXSID001246526

Synonyms:3-benzoyl-3-(phenylthiocarbamoyl)acetone;DTXSID001246526;13196-38-8;alpha-Acetyl-beta-oxo-N-phenylbenzenepropanethioamide

Chemical Property of 3-Benzoyl-3-(phenylthiocarbamoyl)acetone

Chemical Property:

• XLogP3: 3.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 297.08234989
• Heavy Atom Count: 21
• Complexity: 396

Purity/Quality:

99.90% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)C(C(=O)C1=CC=CC=C1)C(=S)NC2=CC=CC=C2

Technology Process of 3-Benzoyl-3-(phenylthiocarbamoyl)acetone

There total 2 articles about 3-Benzoyl-3-(phenylthiocarbamoyl)acetone 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: 55.0%

phenyl isothiocyanate (103-72-0) + 1-phenylbutan-1,3-dione (93-91-4) → benzoyl a-phenyl thiocarbamoyl acetone (13196-38-8)

Guidance literature:

phenyl isothiocyanate; 1-phenylbutan-1,3-dione; With potassium hydroxide; In N,N-dimethyl-formamide; at 20 ℃; Cooling;

With hydrogenchloride; water; In N,N-dimethyl-formamide;

DOI:10.1016/j.ejmech.2008.09.006

Reference yield:

→ benzoyl a-phenyl thiocarbamoyl acetone (13196-38-8)

Guidance literature:

1) Benzoylaceton, aethanol. Natriumaethylat, 2) Phenylisothiocyanat;

Reference yield: 92.0%

benzoyl a-phenyl thiocarbamoyl acetone (13196-38-8) + p-chlorobenzenediazonium chloride (2028-74-2) → 2-Benzoyl-2-(4-chloro-phenylazo)-3-oxo-N-phenyl-thiobutyramide (85212-23-3)

Guidance literature:

With sodium acetate or sodium hydroxide; In ethanol; water; at 0 - 5 ℃; for 0.5h;

upstream raw materials:

phenyl isothiocyanate

1-phenylbutan-1,3-dione

Downstream raw materials:

2-benzothiazol-2-yl-1-phenyl-butane-1,3-dione

2-Benzoyl-2-(4-nitro-phenylazo)-3-oxo-N-phenyl-thiobutyramide

2-Benzoyl-3-oxo-N-phenyl-2-phenylazo-thiobutyramide

2-Benzoyl-3-oxo-N-phenyl-2-p-tolylazo-thiobutyramide

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