1,2-dihydro(2a,2b,3,4,5,5a-13C6)acenaphthylene

• ChemBase ID: 167511
• Molecular Formular: C12H10
• Molecular Mass: 160.16372903
• Monoisotopic Mass: 160.09837935
• SMILES: [13cH]1[13cH][13c]2CCc3ccc[13c]([13cH]1)[13c]23
• Canonical SMILES: [13cH]1[13cH][13c]2cccc3[13c]2[13c]([13cH]1)CC3
• InChI: InChI=1S/C12H10/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-6H,7-8H2/i1+1,3+1,5+1,9+1,10+1,12+1
• InChIKey: CWRYPZZKDGJXCA-INDGIYAYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dihydro(2a,2b,3,4,5,5a-^1^3C₆)acenaphthylene
• IUPAC Traditional name: 1,2-dihydro(2a,2b,3,4,5,5a-^1^3C₆)acenaphthylene
• Synonyms: Acenaphthene-13C6; 1,2-Dihydroacenaphthylene-13C6; 1,8-Ethylenenaphthalene-13C6; NSC 7657-13C6; Naphthyleneethylene-13C6; peri-Ethylenenaphthalene-13C6; 1,2-Dihydro Acenaphthylene-13C6

Database IDs

• PubChem SID: 162261644
• PubChem CID: 71316125

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5258396
• LogD (pH = 7.4): 3.5258396
• Log P: 3.5258396
• Molar Refractivity: 50.7884 cm^3
• Polarizability: 20.82028 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D448332

Labelled 1,2-dihydro acenaphthylene (D448330). 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)