1-(3,4-Dimethylphenyl)-2-phenylethane-1,2-dione

Base Information

• Chemical Name: 1-(3,4-Dimethylphenyl)-2-phenylethane-1,2-dione
• CAS No.: 59411-15-3
• Molecular Formula: C16H14O2
• Molecular Weight: 238.286
• Hs Code.: 2914399090
• DSSTox Substance ID: DTXSID20368619
• Nikkaji Number: J3.541.808C
• Wikidata: Q82155302
• Pharos Ligand ID: R2PP71ZVNGFV
• ChEMBL ID: CHEMBL193140
• Mol file: 59411-15-3.mol

Synonyms:1-(3,4-dimethylphenyl)-2-phenylethane-1,2-dione;59411-15-3;1-(3,4-Dimethyl-phenyl)-2-phenyl-ethane-1,2-dione;D0N8YZ;Benzil-based compound, 19;CHEMBL193140;SCHEMBL2156354;BDBM22741;DTXSID20368619;AKOS000118620;PD178893;CS-0223368;EN300-11497;J3.541.808C;1-Phenyl-2-(3,4-dimethylphenyl)ethane-1,2-dione;Z56869054

Chemical Property of 1-(3,4-Dimethylphenyl)-2-phenylethane-1,2-dione

Chemical Property:

• Vapor Pressure: 1.1E-06mmHg at 25°C
• Boiling Point: 402.4°C at 760 mmHg
• Flash Point: 170°C
• PSA: 34.14000
• Density: 1.119g/cm³
• LogP: 3.36900
• Storage Temp.: 2-8°C
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 238.099379685
• Heavy Atom Count: 18
• Complexity: 315

Purity/Quality:

98%Min ^*data from raw suppliers

1-(3,4-Dimethylphenyl)-2-phenylethane-1,2-dione 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=C(C=C1)C(=O)C(=O)C2=CC=CC=C2)C

Technology Process of 1-(3,4-Dimethylphenyl)-2-phenylethane-1,2-dione

There total 10 articles about 1-(3,4-Dimethylphenyl)-2-phenylethane-1,2-dione 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: 93.0%

3,4-dimethyl-deoxybenzoin (65614-75-7) → 1-(3,4-dimethylphenyl)-2-phenylethane-1,2-dione (59411-15-3)

Guidance literature:

With N-Bromosuccinimide; dimethyl sulfoxide; for 72h; Ambient temperature;

Reference yield: 81.0%

1,2-dimethyl-4-(2-phenylethynyl)benzene (65614-94-0) → 1-(3,4-dimethylphenyl)-2-phenylethane-1,2-dione (59411-15-3)

Guidance literature:

With oxygen; p-Chlorothiophenol; eosin y; In acetonitrile; at 20 ℃; for 8h; under 760.051 Torr; Irradiation;

DOI:10.1021/acs.joc.6b00097

Reference yield: 80.0%

2-(3,4-dimethylphenyl)-2-oxoacetaldehyde (80688-36-4) + phenylboronic acid (98-80-6) → 1-(3,4-dimethylphenyl)-2-phenylethane-1,2-dione (59411-15-3)

Guidance literature:

With pyrrolidine; In toluene; at 20 ℃; for 5h;

DOI:10.1002/chem.201405477

upstream raw materials:

3,4-dimethyl-deoxybenzoin

o-xylene

phenylacetyl chloride

m-xylene

Downstream raw materials:

1,2-dimethyl-4-(2-phenylethynyl)benzene

2,4,5-Triphenyl-3,6-dimethyl-1-(3',4-dimethylphenyl)-benzol

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