(2a,2b,3,4,5,5a-13C6)acenaphthylene

• ChemBase ID: 158838
• Molecular Formular: C12H8
• Molecular Mass: 158.14784903
• Monoisotopic Mass: 158.08272928
• SMILES: [13cH]1[13cH][13c]2C=Cc3ccc[13c]([13cH]1)[13c]23
• Canonical SMILES: [13cH]1[13cH][13c]2cccc3[13c]2[13c]([13cH]1)C=C3
• InChI: InChI=1S/C12H8/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-8H/i1+1,3+1,5+1,9+1,10+1,12+1
• InChIKey: HXGDTGSAIMULJN-INDGIYAYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2a,2b,3,4,5,5a-^1^3C₆)acenaphthylene
• IUPAC Traditional name: (2a,2b,3,4,5,5a-^1^3C₆)acenaphthylene
• Synonyms: Cyclopenta[de]naphthalene-13C6; NSC 59821-13C6; Acenaphthyene-13C6; Acenaphthylene-13C6

Database IDs

• CAS Number: 189811-56-1
• PubChem SID: 162252973
• PubChem CID: 71312710

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.3293178
• LogD (pH = 7.4): 3.3293178
• Log P: 3.3293178
• Molar Refractivity: 51.905 cm^3
• Polarizability: 20.9428 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A130752

Labelled Acenaphthylene (A130750). Polycyclic aromatic hydrocarbons as carcinogenic agents.

REFERENCES

• Hansen, B., et al.: Environ. Toxicol. Chem., 18, 772 (1999)
• Czub, G., et al.: Environ. Sci. Technol., 38, 2406 (1999)