3-nitro-9H-fluorene

• ChemBase ID: 175237
• Molecular Formular: C13H9NO2
• Molecular Mass: 211.21606
• Monoisotopic Mass: 211.06332853
• SMILES: c12c3c(Cc1cccc2)ccc(c3)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)c1ccccc1C2
• InChI: InChI=1S/C13H9NO2/c15-14(16)11-6-5-10-7-9-3-1-2-4-12(9)13(10)8-11/h1-6,8H,7H2
• InChIKey: CKAGNBSBBQJLCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-9H-fluorene
• IUPAC Traditional name: fluorene,2-nitro
• Synonyms: 3-Nitro-9H-fluorene; NSC 3016; 3-Nitrofluorene

Database IDs

• CAS Number: 5397-37-5
• PubChem SID: 164231147
• PubChem CID: 94787

CALCULATED PROPERTIES

• Acid pKa: 16.558056
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6790035
• LogD (pH = 7.4): 3.6790035
• Log P: 3.6790035
• Molar Refractivity: 62.1981 cm^3
• Polarizability: 24.179157 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - N495880

3-Nitrofluorene is a nitrated polycyclic aromatic hydrocarbon (PAH). 3-Nitrofluorene is one of the pollutants produced when PAH in the atmosphere react with OH- radicals and gaseous NO3- in the presence of NOx.

REFERENCES

• Ciganek, M. et al.: Sci. Total Environ., 334, 141 (2004)
• Yaffe, D. et al.: Meas. Toxic Rel. Air. Poll. Proc. Spec. Conf. Cary NC US, 2, 837 (2004)