1-Methylbenzo(a)pyrene

Base Information

• Chemical Name: 1-Methylbenzo(a)pyrene
• CAS No.: 40568-90-9
• Molecular Formula: C21H14
• Molecular Weight: 266.342
• UNII: BU3JKG3GV5
• DSSTox Substance ID: DTXSID40193581
• Nikkaji Number: J36.066J
• Wikidata: Q83066331
• Mol file: 40568-90-9.mol

Synonyms:methylbenzo(a)pyrene

Chemical Property of 1-Methylbenzo(a)pyrene

Chemical Property:

• Vapor Pressure: 6.9E-09mmHg at 25°C
• Melting Point: 190.4°C
• Refractive Index: 1.8530 (estimate)
• Boiling Point: 479.4°Cat760mmHg
• Flash Point: 236.7°C
• PSA: 0.00000
• Density: 1.254g/cm³
• LogP: 6.04560
• XLogP3: 7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 266.109550447
• Heavy Atom Count: 21
• Complexity: 399

Purity/Quality:

99% ^*data from raw suppliers

1-METHYLBENZO(A)PYRENE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C2C=CC3=C4C2=C(C=C1)C=CC4=CC5=CC=CC=C35

Technology Process of 1-Methylbenzo(a)pyrene

There total 4 articles about 1-Methylbenzo(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:

benzopyrene (50-32-8,42299-33-2,34505-58-3) → 7-Hydroxybenzo[a]pyrene (37994-82-4) + 1-Methylbenzopyrene (40568-90-9) + 6-Methylbenzopyrene (2381-39-7) + 1,6-Dimethylbenzopyrene (16757-90-7)

Guidance literature:

With oxygen; In ethanol; at 18 ℃; for 3h; Kinetics; Product distribution; Irradiation; radiolysis, addition of phenol or 5-methylresorcinol;

Reference yield:

1-methyl-2,3,3a,4-tetrahydro-1H-benzo[def]chrysen-5-one → 1-Methylbenzopyrene (40568-90-9)

Guidance literature:

With aluminum isopropoxide; toluene; Erhitzen des Reaktionsprodukts mit Palladium/Kohle bis auf 360grad;

DOI:10.1021/ja01555a039

Reference yield:

1-methyl-1,6,10b,11,12,12a-hexahydro-2H-benzo[def]chrysen-3-one (853925-21-0) → 1-Methylbenzopyrene (40568-90-9)

Guidance literature:

With aluminum isopropoxide; isopropyl alcohol; Erhitzen des Reaktionsprodukts mit Palladium/Kohle auf 315grad;

DOI:10.1021/ja01617a043

upstream raw materials:

1-methyl-1,6,10b,11,12,12a-hexahydro-2H-benzo[def]chrysen-3-one

3-oxo-1,2,3,11,12,12a-hexahydro-benzo[def]chrysene-1-carboxylic acid ethyl ester

benzopyrene

Refernces