4,5-Dimethylbenzo[a]pyrene

Base Information

• Chemical Name: 4,5-Dimethylbenzo[a]pyrene
• CAS No.: 16757-89-4
• Molecular Formula: C₂₂H₁₆
• Molecular Weight: 280.369
• Hs Code.: 2902909090
• DSSTox Substance ID: DTXSID80168319
• Nikkaji Number: J36.061I
• Wikidata: Q83037895
• Mol file: 16757-89-4.mol

Synonyms:4,5-dimethylbenzo[a]pyrene;16757-89-4;4,5-Dimethylbenzo(a)pyrene;BENZO(a)PYRENE, 4,5-DIMETHYL-;BRN 2272749;4-05-00-02704 (Beilstein Handbook Reference);Benzo[a]pyrene, 4,5-dimethyl-;4,5-dimethyl-benzo[a]pyrene;DTXSID80168319;AKOS015905925;LS-39988

Chemical Property of 4,5-Dimethylbenzo[a]pyrene

Chemical Property:

• Vapor Pressure: 1.79E-09mmHg at 25°C
• Refractive Index: 1.8530 (estimate)
• Boiling Point: 495.5°C at 760 mmHg
• Flash Point: 247.4°C
• PSA: 0.00000
• Density: 1.226g/cm³
• LogP: 6.35400
• XLogP3: 6.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 280.125200510
• Heavy Atom Count: 22
• Complexity: 426

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C2=CC3=CC=CC=C3C4=C2C5=C(C=CC=C15)C=C4)C

Technology Process of 4,5-Dimethylbenzo[a]pyrene

There total 2 articles about 4,5-Dimethylbenzo[a]pyrene 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:

methyl magnesium iodide (917-64-6) → 4,5-Dimethylbenzopyren (16757-89-4)

Guidance literature:

With diethyl ether; benzene; Erhitzen des Reaktionsprodukts mit Palladium/Kohle auf 360grad;

DOI:10.1021/ja01555a039

Reference yield:

4,5-Dimethyl-4,5-dihydro-benzo[def]chrysene-4,5-diol (73481-94-4) → 4,5-Dimethylbenzopyren (16757-89-4)

Guidance literature:

With hydrogen iodide; In acetic acid; for 15h; Yield given; Heating;

DOI:10.1021/jo01295a028

upstream raw materials:

4,5-Dimethyl-4,5-dihydro-benzo[def]chrysene-4,5-diol

methyl magnesium iodide