12-Methylbenzo[a]pyrene

Base Information

• Chemical Name: 12-Methylbenzo[a]pyrene
• CAS No.: 4514-19-6
• Molecular Formula: C21H14
• Molecular Weight: 266.35
• Hs Code.: 2902909090
• DSSTox Substance ID: DTXSID90196401
• Nikkaji Number: J36.072D
• Wikidata: Q83069459
• Mol file: 4514-19-6.mol

Synonyms:12-methylbenzo[a]pyrene;12-Methylbenzo(a)pyrene;CCRIS 2445;4514-19-6;BENZO(a)PYRENE, 12-METHYL-;BRN 2527206;Benzo[a]pyrene, 12-methyl-;DTXSID90196401;LS-40044

Chemical Property of 12-Methylbenzo[a]pyrene

Chemical Property:

• Vapor Pressure: 6.9E-09mmHg at 25°C
• Melting Point: 176.91°C (estimate)
• 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: 6.6
• 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

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC2=C3C(=CC4=CC=CC=C42)C=CC5=C3C1=CC=C5

Technology Process of 12-Methylbenzo[a]pyrene

There total 3 articles about 12-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:

12-methyl-1,2,3,11,12,12a-hexahydro-benzo[def]chrysene (114205-34-4) → 12-Methyl-benzo<α>pyren (4514-19-6)

Guidance literature:

With palladium on activated charcoal; at 370 ℃;

DOI:10.1021/ja01552a058

Reference yield:

12-methyl-1,11,12,12a-tetrahydro-2H-benzo[def]chrysen-3-one (114035-05-1) → 12-Methyl-benzo<α>pyren (4514-19-6)

Guidance literature:

Multi-step reaction with 2 steps

1: N₂H₄; KOH; butane-1,4-diol

2: palladium/charcoal / 370 °C

With potassium hydroxide; palladium on activated charcoal; Butane-1,4-diol; hydrazine;

DOI:10.1021/ja01552a058

Reference yield:

5-Hydroxy-3-oxo-12-methyl-1,2,3,11,12,12a-hexahydro-benzopyren (4512-80-5) → 12-Methyl-benzo<α>pyren (4514-19-6)

Guidance literature:

With zinc;

upstream raw materials:

12-methyl-1,2,3,11,12,12a-hexahydro-benzo[def]chrysene

5-Hydroxy-3-oxo-12-methyl-1,2,3,11,12,12a-hexahydro-benzopyren

12-methyl-1,11,12,12a-tetrahydro-2H-benzo[def]chrysen-3-one