6-Methylbenzo[a]pyrene

Base Information

• Chemical Name: 6-Methylbenzo[a]pyrene
• CAS No.: 2381-39-7
• Molecular Formula: C21H14
• Molecular Weight: 266.342
• Hs Code.: 2902909090
• European Community (EC) Number: 219-179-3
• DSSTox Substance ID: DTXSID00878544
• Nikkaji Number: J36.070H
• Wikidata: Q82860581
• Mol file: 2381-39-7.mol

Synonyms:6-methylbenzo(a)pyrene

Chemical Property of 6-Methylbenzo[a]pyrene

Chemical Property:

• Vapor Pressure: 6.9E-09mmHg at 25°C
• Melting Point: 171.25°C
• Refractive Index: 1.8530 (estimate)
• Boiling Point: 479.4 °C
• Flash Point: 236.7 °C
• PSA: 0.00000
• Density: 1.254 g/cm³
• LogP: 6.04560
• XLogP3: 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

6-METHYLBENZO[A]PYRENE 98.00% ^*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=CC4=CC=C3)C5=CC=CC=C15
• Uses: 6-Methylbenzo[a]pyrene is a useful compound for studying the impact of polycyclic aromatic hydrocarbons (PAHs) and their derivatives on human health. It is an endocrine disrupting chemical.

Technology Process of 6-Methylbenzo[a]pyrene

There total 8 articles about 6-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: 17.0%

tetramethyl ammonium acetate (10581-12-1) + C21H14(1+)*ClO4(1-) → 6-Methylbenzopyrene (2381-39-7) + 6-(hydroxymethyl)benzopyrene (21247-98-3) + 6-Acetoxymethylbenzpyren (42978-43-8)

Guidance literature:

In acetonitrile; for 0.25h;

DOI:10.1021/jo00104a024

Reference yield: 6.0%

C21H14(1+)*ClO4(1-) → 6-Methylbenzopyrene (2381-39-7) + 6-(hydroxymethyl)benzopyrene (21247-98-3) + 6-Acetoxymethylbenzpyren (42978-43-8)

Guidance literature:

With tetramethyl ammonium acetate; In acetonitrile; for 1h;

DOI:10.1021/jo00104a024

Reference yield:

→ 6-Methylbenzopyrene (2381-39-7)

Guidance literature:

With ethanol; sodium ethanolate; at 210 - 215 ℃;

DOI:10.1021/ja01277a077

upstream raw materials:

benzopyrene

acetone

tetramethyl ammonium acetate

benzpyrene-6-carbaldehyde

Downstream raw materials:

6-(hydroxymethyl)benzopyrene

6-Acetoxymethylbenzpyren

Acetic acid 6-methyl-benzo[def]chrysen-3-yl ester

Acetic acid 6-methyl-benzo[def]chrysen-1-yl ester

Refernces

• 1、 Uibopuu, Kh. M.,Kirso, U. E.. "INFLUENCE OF PHENOLS ON RADIATION-INDUCED OXIDATION OF BENZPYRENE". . p. 160 - 162. Retrieved 2007/10/02.