4-Methylchrysene
Basic information
- CAS
3351-30-2- Standard SMILES
Cc1cccc2ccc3c4ccccc4ccc3c12- InChIKey
BLVHWJCLSMYFMT-UHFFFAOYSA-N- Molecular formula
- C19H14
- Average molar mass
- 242.3 g/mol
- Monoisotopic mass
- 242.10955045
Overview
4-Methylchrysene is a carbopolycyclic compound.
Names & identifiers
- Preferred name
- 4-Methylchrysene
- IUPAC
- 4-methylchrysene
- English name
- 4-Methylchrysene
- Molecular formula
- C19H14
- Molecular weight
- 242.31
Names & synonyms
4-METHYLCHRYSENE3351-30-2Chrysene, 4-methyl-TWU6H5YT57DTXSID8074817RefChem:99859DTXCID3038698681-937-84-Methyl chrysene4-METHYLCHRYSENE (purity)CCRIS 6758BRN 1954823
Show more names
4-methyl-chrysen4-Methylchrysene in toluene65507, 4-Methylchrysene (purity)4-Methylchrysene@50 μg/mL in Toluene4-methyl-chrysen Analyze the standard sample, ≥95%
UNII-TWU6H5YT57METHYLCHRYSENE, 4-SCHEMBL5989164-METHYLCHRYSENE [IARC]CHEBI:82487DB-048427NS00120437C19450
Database identifiers
- CAS
3351-30-2- PubChem CID
- 18780
- DTXSID
DTXSID8074817- ChEBI
CHEBI:82487- UNII
- TWU6H5YT57
- EC Number
- 681-937-8
- Nikkaji
- J33.981D
Properties
Computed structural properties
- XLogP
- 6
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 0
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 320
Physicochemical properties
- Melting point
- 151.5 °C · 151.5°C
- Boiling point
- 465.14 °C · 465.14°C (rough estimate)
- Density
- 1.1011 · 1.1011 (estimate)
- refractive index
- 1.748 · 1.7480 (estimate)
- storage temp.
- 2 · 2-8°C
- BRN
- 1954823 · 1954823
- Henry's Law Constant
- 1.9 · 1.9×100 mol/(m3Pa) at 25℃, Parnis et al. (2015)
- InChI
- 1S/C19H14/c1-13-5-4-7-15-10-11-17-16-8-3-2-6-14(16)9-12-18(17)19(13)15/h2-12H,1H3
- InChIKey
- BLVHWJCLSMYFMT-UHFFFAOYSA-N
- SMILES
- Cc1cccc2ccc3c4ccccc4ccc3c12
- FDA UNII
- 6 H5YT57 · TWU6H5YT57
- IARC
- 3 · 3 (Vol. Sup 7, 92) 2010
- EPA Substance Registry System
- 4 · 4-Methylchrysene (3351-30-2)
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 20% (3 of 15) of reports.
Warning
H371 (80%): May cause damage to organs [Warning Specific target organ toxicity, single exposure]
P260, P264, P270, P308+P316, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 15 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSTOT SE 2 (80%)
Toxicology
Carcinogen Classification
4-Methylchrysene
Group 3: Not classifiable as to its carcinogenicity to humans
Volume Sup 7: Overall Evaluations of Carcinogenicity: An Updating of IARC Monographs Volumes 1 to 42, 1987; 440 pages; ISBN 92-832-1411-0 (out of print)
2010
2005
Safety data
- wgk
- WGK 3
- Signal word
- Warning
- Symbol(GHS)
- GHS08
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H371
- Precautionary statements
- P260-P264-P270-P309+P311-P405-P501
Chemistry & industry
Applications
Uses4-Methylchrysene is one of the methylated chrysenes (MeChry), as an aryl hydrocarbon receptor (AhR) agonist. Methylated chrysenes (MeChry) are important cigarette smoke constituents and 5-MeChry has been listed as possibly carcinogenic to humans. 4-Methylchrysene is a possible carcinogenic agent.
Additional notes
DefinitionChEBI: 4-Methylchrysene is a carbopolycyclic compound.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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