9-Methylbenzo(a)pyrene

Base Information

• Chemical Name: 9-Methylbenzo(a)pyrene
• CAS No.: 70644-19-8
• Molecular Formula: C21H14
• Molecular Weight: 266.3359
• UNII: 5LE42ZQ3QS
• DSSTox Substance ID: DTXSID20220925
• Nikkaji Number: J518.588B
• Wikidata: Q83098450
• Mol file: 70644-19-8.mol

Synonyms:9-methylbenzo[a]pyrene;9-Methylbenzo(a)pyrene;70644-19-8;CCRIS 2442;BENZO(a)PYRENE, 9-METHYL-;BRN 2370818;Benzo[a]pyrene, 9-methyl-;5LE42ZQ3QS;DTXSID20220925;LS-40041

Chemical Property of 9-Methylbenzo(a)pyrene

Chemical Property:

• Vapor Pressure: 6.9E-09mmHg at 25°C
• 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:

97% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC2=C3C=CC4=CC=CC5=C4C3=C(C=C5)C=C2C=C1

Technology Process of 9-Methylbenzo(a)pyrene

There total 4 articles about 9-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:

(5,6-dihydro-4H-phenalen-1-yl)-p-tolyl ketone → 9-Methylbenzopyren (70644-19-8)

Guidance literature:

With aluminium trichloride; sodium chloride; at 140 - 150 ℃; Erhitzen des Reaktionsprodukts mit Zink-Pulver unter 200-250 mm Druck;

DOI:10.1021/ja01274a039

Reference yield:

→ 9-Methylbenzopyren (70644-19-8)

Guidance literature:

With aluminum isopropoxide; isopropyl alcohol; Erhitzen des Reaktionsprodukts mit Palladium-Kohle auf 300-320grad;

DOI:10.1021/ja01854a052

Reference yield:

9-methyl-9,10-dihydro-8H-benzo[def]chrysen-7-one (70644-20-1) → 9-Methylbenzopyren (70644-19-8)

Guidance literature:

Multistep reaction; (i) NaBH₄, (ii) Pd-C;

DOI:10.1021/jo01330a026

upstream raw materials:

9-methyl-9,10-dihydro-8H-benzo[def]chrysen-7-one

aluminium trichloride