Basic Description

Synonyms	DTXCID7029297 \| CCRIS 2440 \| FT-0640864 \| 7-Methylbenzo(a)pyrene \| BRN 2267228 \| 7-Methylbenzo[a]pyrene, 98% \| Tox21_202938 \| NCGC00260484-01 \| 7-Methylbenzo[a]pyrene \| BENZO(a)PYRENE, 7-METHYL- \| CAS-63041-77-0 \| 4'-Methylbenzo(a)pyrene \| 7-methylbenzo[p
Specifications & Purity	≥98%

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Pyrenes
    - Subclass Benzopyrenes

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Pyrenes
Subclass	Benzopyrenes
Intermediate Tree Nodes	Not available
Direct Parent	Benzopyrenes
Alternative Parents	Chrysenes Anthracenes Aromatic hydrocarbons Polycyclic hydrocarbons Unsaturated hydrocarbons
Molecular Framework	Aromatic homopolycyclic compounds
Substituents	Benzo-a-pyrene - Chrysene - Phenanthrene - Anthracene - Aromatic hydrocarbon - Polycyclic hydrocarbon - Unsaturated hydrocarbon - Hydrocarbon - Aromatic homopolycyclic compound
Description	This compound belongs to the class of organic compounds known as benzopyrenes. These are organic compounds containing a benzene fused to a pyrene(benzo[def]phenanthrene) ring system.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Names and Identifiers

IUPAC Name	7-methylbenzo[a]pyrene
INCHI	InChI=1S/C21H14/c1-13-4-2-7-17-18-11-10-15-6-3-5-14-8-9-16(12-19(13)17)21(18)20(14)15/h2-12H,1H3
InChIKey	PYVWGNPFWVQISD-UHFFFAOYSA-N
Smiles	CC1=C2C=C3C=CC4=C5C3=C(C2=CC=C1)C=CC5=CC=C4
Isomeric SMILES	CC1=C2C=C3C=CC4=C5C3=C(C2=CC=C1)C=CC5=CC=C4
WGK Germany	3
RTECS	DJ7440000
Molecular Weight	266.34
Reaxy-Rn	2267228
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2267228&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	266.300 g/mol
XLogP3	6.900
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	0
Exact Mass	266.11 Da
Monoisotopic Mass	266.11 Da
Topological Polar Surface Area	0.000 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	399.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

Citations of This Product

How to Cite Aladdin Scientific Products?

1. Peng Liu, Yuanyuan Zhang, Tieying Pan, Dexiang Zhang, Lishi Chen, Changrong Sun. (2022) Accurately quantifying carbon structural types and predicting pyrolysis behavior of coal using solid 13C NMR Cp/MAS spectra. FUEL, 327 (125092).

Solution Calculators

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7-Methylbenzo[a]pyrene - 98%, high purity , CAS No.63041-77-0