Cas no 6111-78-0 (12-Methylbenzaanthracene)

12-Methylbenz[a]anthracene (12-MBA) is a polycyclic aromatic hydrocarbon (PAH) derivative of benz[a]anthracene, characterized by a methyl substitution at the 12-position. This compound is widely utilized in biochemical and toxicological research due to its role as a model carcinogen and mutagen. Its structural properties make it valuable for studying metabolic activation pathways, DNA adduct formation, and mechanisms of PAH-induced carcinogenesis. 12-MBA exhibits high reactivity in electrophilic substitution reactions, facilitating its use in synthetic organic chemistry for derivatization studies. Its well-defined molecular structure and stability under controlled conditions ensure reproducibility in experimental applications. Researchers also employ 12-MBA as a reference standard in analytical techniques such as HPLC and GC-MS for environmental and biological sample analysis.
12-Methylbenzaanthracene structure
12-Methylbenzaanthracene structure
Product Name:12-Methylbenzaanthracene
CAS No:6111-78-0
MF:C19H14
MW:242.314465045929
CID:1058278
PubChem ID:22488
Update Time:2025-07-02

12-Methylbenzaanthracene Chemical and Physical Properties

Names and Identifiers

    • 11-Methylbenz[a]anthracene
    • 12-Methylbenz[a]anthracene
    • 11-methylbenzo[a]anthracene
    • 11-Methylbenzanthracene
    • Benzo[a]anthracene, 11-methyl
    • 8-Methyl-1,2-benzanthracene
    • CHEMBL1527168
    • NCGC00014905
    • NCIStruc1_000872
    • BRN 1955006
    • Benz[a]anthracene, 11-methyl-
    • B98QX69WD3
    • NCIStruc2_001181
    • NSC-409455
    • CCRIS 1890
    • DTXSID20210003
    • 11-MONOMETHYLBENZ(A)ANTHRACENE
    • WLN: L D6 B666J E1
    • NCI60_003927
    • 11-Methylbenz(a)anthracene
    • 8-Methyl-1,2-benzanthracen
    • NSC 409455
    • 4-05-00-02568 (Beilstein Handbook Reference)
    • NCI409455
    • UNII-B98QX69WD3
    • ARHCZXQENFEAFA-UHFFFAOYSA-N
    • 8-Methyl-1:2-benzanthracene
    • 6111-78-0
    • 11-Methylbenzo[a]anthracene #
    • NCGC00014905-02
    • BENZ(a)ANTHRACENE, 11-METHYL-
    • CCG-37812
    • NCGC00098006-01
    • 11-methyltetraphene
    • NSC409455
    • METHYLBENZ(A)ANTHRACENE, 11-
    • 12-Methylbenzaanthracene
    • Inchi: 1S/C19H14/c1-13-5-4-7-15-11-16-10-9-14-6-2-3-8-17(14)19(16)12-18(13)15/h2-12H,1H3
    • InChI Key: ARHCZXQENFEAFA-UHFFFAOYSA-N
    • SMILES: C12=CC3C(C)=CC=CC=3C=C1C=CC1C=CC=CC2=1

Computed Properties

  • Exact Mass: 242.11000
  • Monoisotopic Mass: 242.109550447g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 0
  • Heavy Atom Count: 19
  • Rotatable Bond Count: 0
  • Complexity: 320
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 6.3
  • Topological Polar Surface Area: 0?2

Experimental Properties

  • Color/Form: Not available
  • Density: 1.1011 (estimate)
  • Melting Point: 118°C
  • Boiling Point: 452.14°C (rough estimate)
  • Flash Point: 217.8±13.7 °C
  • Refractive Index: 1.7480 (estimate)
  • PSA: 0.00000
  • LogP: 5.45460
  • Vapor Pressure: 0.0±0.5 mmHg at 25°C

12-Methylbenzaanthracene Security Information

12-Methylbenzaanthracene Customs Data

  • HS CODE:2902909090
  • Customs Data:

    China Customs Code:

    2902909090

    Overview:

    2902909090. Other aromatic hydrocarbons. VAT:17.0%. Tax refund rate:9.0%. Regulatory conditions:nothing. MFN tariff:2.0%. general tariff:30.0%

    Declaration elements:

    Product Name, component content

    Summary:

    2902909090 other aromatic hydrocarbons.Supervision conditions:None.VAT:17.0%.Tax rebate rate:9.0%.MFN tariff:2.0%.General tariff:30.0%

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12-Methylbenzaanthracene Production Method

Additional information on 12-Methylbenzaanthracene

12-Methylbenzaanthracene (CAS No. 6111-78-0): A Comprehensive Overview of Its Properties and Applications

12-Methylbenzaanthracene (CAS No. 6111-78-0) is a polycyclic aromatic hydrocarbon (PAH) that has garnered significant attention in scientific research due to its unique chemical structure and potential applications. This compound, often referred to as 12-MBA, belongs to the class of methylated benz[a]anthracenes, which are known for their role in organic chemistry and materials science. The CAS No. 6111-78-0 serves as a unique identifier for this compound, ensuring accurate referencing in academic and industrial contexts.

In recent years, the interest in 12-Methylbenzaanthracene has surged, particularly in the fields of organic electronics and photoluminescent materials. Researchers are exploring its potential as a building block for advanced materials, such as organic light-emitting diodes (OLEDs) and photovoltaic cells. The compound's aromatic structure and methyl substitution contribute to its stability and electronic properties, making it a candidate for next-generation optoelectronic devices. This aligns with the growing demand for sustainable energy solutions and eco-friendly materials, which are hot topics in both academic and industrial circles.

One of the most frequently searched questions related to 12-MBA is: *"What are the synthetic routes for 12-Methylbenzaanthracene?"* The compound can be synthesized through various methods, including Friedel-Crafts alkylation and palladium-catalyzed cross-coupling reactions. These processes are well-documented in the literature, highlighting the compound's versatility in organic synthesis. Additionally, its fluorescence properties have made it a subject of interest in bioimaging and sensor development, further expanding its applicability.

The environmental impact of PAHs like 12-Methylbenzaanthracene is another area of concern for modern researchers. While this compound is not classified as a hazardous substance, its persistence in the environment and potential bioaccumulation have prompted studies on its degradation pathways. Advanced oxidation processes (AOPs) and bioremediation techniques are being investigated to mitigate its presence in ecosystems. This ties into the broader conversation about green chemistry and sustainable practices, which are highly relevant to today's environmentally conscious audience.

From a commercial perspective, 12-Methylbenzaanthracene is primarily used in research laboratories and specialty chemical manufacturing. Its high purity and consistent quality are critical for applications requiring precise molecular control. Suppliers often emphasize these attributes to cater to the needs of pharmaceutical researchers and material scientists. The compound's CAS No. 6111-78-0 is a key identifier in procurement databases, ensuring seamless integration into supply chains.

In conclusion, 12-Methylbenzaanthracene (CAS No. 6111-78-0) is a multifaceted compound with promising applications in materials science, organic electronics, and environmental research. Its unique properties and synthetic versatility make it a valuable asset for scientists and engineers alike. As the demand for innovative materials and sustainable technologies grows, the relevance of 12-MBA is expected to rise, solidifying its place in the future of scientific discovery.

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