7H-benzo[c]fluorene

• ChemBase ID: 161261
• Molecular Formular: C17H12
• Molecular Mass: 216.27718
• Monoisotopic Mass: 216.09390038
• SMILES: c12c3c(ccc1cccc2)Cc1c3cccc1
• Canonical SMILES: c1ccc2c(c1)Cc1c2c2ccccc2cc1
• InChI: InChI=1S/C17H12/c1-3-7-15-12(5-1)9-10-14-11-13-6-2-4-8-16(13)17(14)15/h1-10H,11H2
• InChIKey: FRIJWEQBTIZQMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7H-benzo[c]fluorene
• IUPAC Traditional name: 7H-benzo[c]fluorene
• Synonyms: 3,4-Benzofluorene; Benzo[c]fluorene; NSC 89264; 7H-Benzo[c]fluorene

Database IDs

• CAS Number: 205-12-9
• PubChem SID: 162255396
• PubChem CID: 9150

CALCULATED PROPERTIES

• Acid pKa: 16.767105
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.728496
• LogD (pH = 7.4): 4.728496
• Log P: 4.728496
• Molar Refractivity: 71.3236 cm^3
• Polarizability: 30.21262 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B203700

7H-Benzo[c]fluorene is a polycyclic aomatic hydrocarbon (PAH) with mutagenic activity. 7H-Benzo[c]fluorene is a major DNA adduct-forming component of coal tar. Recent studies suggest that 7H-Benzo[c]fluorene may be capable of inducing lung tumors.

REFERENCES

• Weyand, E.H. et al.: Polycyc. Arom. Comp., 24, 1 (1981)
• Lavoie, E.L. et al.: Mutat. Res. Lett., 91, 167 (1981)
• Koganti, A. et al.: Carcinogenesis, 21, 1601 (1981)