3-methylchrysene

• ChemBase ID: 157757
• Molecular Formular: C19H14
• Molecular Mass: 242.31446
• Monoisotopic Mass: 242.10955045
• SMILES: Cc1ccc2ccc3c4ccccc4ccc3c2c1
• Canonical SMILES: Cc1ccc2c(c1)c1ccc3c(c1cc2)cccc3
• InChI: InChI=1S/C19H14/c1-13-6-7-15-9-10-17-16-5-3-2-4-14(16)8-11-18(17)19(15)12-13/h2-12H,1H3
• InChIKey: JLIHUJWAXSZIHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylchrysene
• IUPAC Traditional name: 3-methylchrysene
• Synonyms: 3-Methylchrysene; 3-Methylchrysene; NSC 135887; 3-Methyl Chrysene; 3-甲基屈

Database IDs

• CAS Number: 3351-31-3
• MDL Number: MFCD00215917
• Beilstein Number: 2557419
• PubChem SID: 162251894; 24892176
• PubChem CID: 18781

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.4550977
• LogD (pH = 7.4): 5.4550977
• Log P: 5.4550977
• Molar Refractivity: 80.4498 cm^3
• Polarizability: 35.217094 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Temperature: 2-8°C

Product Information

• Grade: BCR® certified Reference Material
• Empirical Formula (Hill Notation): C19H14

DETAILS

Sigma Aldrich - BCR079R

Legal Information
BCR is a registered trademark of European Commission

Toronto Research Chemicals - M265125

3-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. 3-Methyl

REFERENCES

• Amin, S., et al.: Cancer Res., 45, 6406 (1985)
• Blaha, L., et al.: Toxicol. Sci., 65, 43 (1985)
• Brack, W., et al.: Environ. Sci. Technol., 37, 3062 (1985)
• Andrysik, Z., et al.: Mutat. Res., 615, 87 (1985)