2381-39-7

Basic information

• Product Name: 6-METHYLBENZO[A]PYRENE
• Synonyms: 6-METHYLBENZO[A]PYRENE;5-methyl-3,4-benzopyrene;5-methyl-3,4-benzpyrene;6-methyl-benzo(a)pyren;6-methylbenzo(d e f)chrysene
• CAS NO: 2381-39-7
• Molecular Formula: C₂₁H₁₄
• Molecular Weight: 266.34
• EINECS: 219-179-3
• Mol File: 2381-39-7.mol
• Article Data: 3

Chemical Properties

• Melting Point: 171.25°C
• Boiling Point: 509.54°C (rough estimate)
• Flash Point: 236.7 °C
• Appearance: /
• Density: 1.1340 (estimate)
• Vapor Pressure: 6.9E-09mmHg at 25°C
• Refractive Index: 1.8530 (estimate)
• CAS DataBase Reference: 6-METHYLBENZO[A]PYRENE(CAS DataBase Reference)
• NIST Chemistry Reference: 6-METHYLBENZO[A]PYRENE(2381-39-7)
• EPA Substance Registry System: 6-METHYLBENZO[A]PYRENE(2381-39-7)

Safety Data

• Hazardous Substances Data: 2381-39-7(Hazardous Substances Data)

Usage

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.

InChI:InChI=1/C21H14/c1-13-16-7-2-3-8-18(16)19-12-10-15-6-4-5-14-9-11-17(13)21(19)20(14)15/h2-12H,1H3

Upstream product

• 10581-12-1 tetramethyl ammonium acetate 
• 13312-42-0 benzpyrene-6-carbaldehyde 
• 917-54-4 methyllithium 
• 50-32-8 benzopyrene 
• 67-64-1 acetone 

Downstream Products

• 21247-98-3 6-(hydroxymethyl)benzopyrene 
• 42978-43-8 6-Acetoxymethylbenzpyren 
• 121962-96-7 Acetic acid 6-methyl-benzo[def]chrysen-3-yl ester 
• 121962-95-6 Acetic acid 6-methyl-benzo[def]chrysen-1-yl ester 

Relevant articles and documents

Radical Cations of Benzopyrene and 6-Substituted Derivatives: Synthesis and Reaction with Nucleophiles

Radial cations of benzopyrene (BP) and 6-substituted derivatives were synthesized by two methods: reaction of the hydrocarbon with I2 and AgClO4 in benzene, and reaction of the hydrocarbon with NOBF4 in CH3CN/CH2Cl2.Both the radical cation perchlorates and tetrafluoroborates were stable for prolonged periods of time when stored under argon at subzero temperatures.The radical cations were reacted with nucleophiles of various strengths, namely H2O, AcO(1-) and F(1-), as a means of best characterizing these intermediates, as well as determining their chemical properties.Reaction of BP, 6-FBP, 6-ClBP, and 6-BrBP radical cation perchlorates with H2O produced BP 1,6-, 3,6-, and 6,12-dione, whereas the radical cation derived from 6-CH3BP yielded 6-CH2OHBP.When BP(.1+)ClO4(1-) and 6-FBP(.1+)ClO4(1-) were reacted with NaOAc in H2O/CH3CN (9:1), 6-OAcBP was formed, in addition to the quinones. 6-ClBP(.1+)ClO4(1-) formed a small amount of 1-OAc-6-ClBP and 3-OAc-6-ClBP, in addition to the diones, whereas for 6-BrBP(.1+)ClO4(1-) and 6-CH3BP(.1+)ClO4(1-) the reaction products were BP diones and 6-CH2OHBP, respectively.Reactions conducted under anhydrous conditions, using tetramethylammonium acetate in CH3CN, gave similar results, except that no quinones were formed.These results confirm the reactivity of nucleophiles at the postions of high charge localization in the BP(.1+), i.e.C-6, followed by C-1 and C-3.

INFLUENCE OF PHENOLS ON RADIATION-INDUCED OXIDATION OF BENZPYRENE

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