1-methyltetraphene

• ChemBase ID: 156324
• Molecular Formular: C19H14
• Molecular Mass: 242.31446
• Monoisotopic Mass: 242.10955045
• SMILES: Cc1cccc2c1c1cc3ccccc3cc1cc2
• Canonical SMILES: Cc1cccc2c1c1cc3ccccc3cc1cc2
• InChI: InChI=1S/C19H14/c1-13-5-4-8-14-9-10-17-11-15-6-2-3-7-16(15)12-18(17)19(13)14/h2-12H,1H3
• InChIKey: MWMBCXXTFFHALK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyltetraphene
• IUPAC Traditional name: 1-methylbenz(A)anthracene
• Synonyms: 1-Methylbenz[a]anthracene; 1-Methyl-1,2-benzanthracene; 1-Monomethylbenz[a]anthracene; 1-Methylbenz[a]anthracene; 1-甲基苯并[a]蒽

Database IDs

• CAS Number: 2498-77-3
• MDL Number: MFCD00154976
• Beilstein Number: 2098160
• PubChem SID: 162250462; 24892180
• PubChem CID: 17256

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: 35.216087 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 - BCR093R

Legal Information
BCR is a registered trademark of European Commission

Toronto Research Chemicals - M288750

1-Methylbenz[a]anthracene is a monomethylated polycyclic aromatic hydrocarbon with carcinogenic activity.

REFERENCES

• Majumdar, R. et al.: Mutat. Res. Lett., 175, 1 (1986)
• Smith, I.A. et al.: Int. J. Quant. Chem. Quant. Biol. Symp., 5, 311 (1986)
• Wislocki, P.G. et al.: Carcinogenesis, 3, 215 (1986)