(1,2,3,4,4a,10a-13C6)phenanthrene

• ChemBase ID: 176436
• Molecular Formular: C14H10
• Molecular Mass: 184.18512903
• Monoisotopic Mass: 184.09837935
• SMILES: [13cH]1[13cH][13cH][13c]2[13c]([13cH]1)c1c(cc2)cccc1
• Canonical SMILES: [13cH]1[13cH][13cH][13c]2[13c]([13cH]1)c1ccccc1cc2
• InChI: InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H/i1+1,3+1,5+1,7+1,11+1,13+1
• InChIKey: YNPNZTXNASCQKK-KHNBPAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2,3,4,4a,10a-^1^3C₆)phenanthrene
• IUPAC Traditional name: (1,2,3,4,4a,10a-^1^3C₆)phenanthrene
• Synonyms: [3]Helicene-13C6; NSC 26256-13C6; Ravatite-13C6; Phenanthrene-13C6

Database IDs

• CAS Number: 1189955-53-0
• PubChem SID: 164232346
• PubChem CID: 46782717

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9521992
• LogD (pH = 7.4): 3.9521992
• Log P: 3.9521992
• Molar Refractivity: 58.9584 cm^3
• Polarizability: 25.773977 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P294802

Labelled polycyclic aromatic hydrocarbons as micropollutants.

REFERENCES

• Di Toro, D., et al.: Environ. Toxicol. Chem., 19, 1971 (2000)
• Vines, C., et al.: Aquat. Toxicol., 51, 225 (2000)
• Incardona, J., et al.: Toxicol. Appl. Pharmacol., 196, 191 (2000)
• Junghans, M., et al.: Aquat. Toxicol., 76, 93 (2000)