(1,2,3,4,4a,9a-13C6)-9H-fluorene

• ChemBase ID: 169039
• Molecular Formular: C13H10
• Molecular Mass: 172.17442903
• Monoisotopic Mass: 172.09837935
• SMILES: c1ccc2c(c1)C[13c]1[13c]2[13cH][13cH][13cH][13cH]1
• Canonical SMILES: [13cH]1[13cH][13cH][13c]2[13c]([13cH]1)Cc1c2cccc1
• InChI: InChI=1S/C13H10/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h1-8H,9H2/i1+1,3+1,5+1,7+1,10+1,12+1
• InChIKey: NIHNNTQXNPWCJQ-DTUITLBKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2,3,4,4a,9a-^1^3C₆)-9H-fluorene
• IUPAC Traditional name: (1,2,3,4,4a,9a-^1^3C₆)-9H-fluorene
• Synonyms: 9H-Fluorene-13C6; 2,2'-Methylenebiphenyl-13C6; Diphenylenemethane-13C6; NSC 6787-13C6; o-Biphenylenemethane-13C6; Fluorene-13C6

Database IDs

• CAS Number: 1189497-69-5
• PubChem SID: 162263171
• PubChem CID: 46781601

CALCULATED PROPERTIES

• Acid pKa: 17.789726
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.7390194
• LogD (pH = 7.4): 3.7390194
• Log P: 3.7390194
• Molar Refractivity: 54.8734 cm^3
• Polarizability: 22.5309 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Hexane
• Apperance: White Solid
• Melting Point: 104-107°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - F462002

Fluorene-13C6 is a labelled polycyclic aromatic hydrocarbon.

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)