3-nitro-9H-fluoren-9-one

• ChemBase ID: 138990
• Molecular Formular: C13H7NO3
• Molecular Mass: 225.19958
• Monoisotopic Mass: 225.04259309
• SMILES: c1ccc2c(c1)c1cc(ccc1C2=O)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)c1ccccc1C2=O
• InChI: InChI=1S/C13H7NO3/c15-13-10-4-2-1-3-9(10)12-7-8(14(16)17)5-6-11(12)13/h1-7H
• InChIKey: GLVSVKSIYXDZHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-9H-fluoren-9-one
• IUPAC Traditional name: 9H-fluoren-9-one, 3-nitro-
• Synonyms: 3-Nitro-9-fluorenone; 3-Nitrofluoren-9-one; 3-Nitrofluorenone; NSC 9080; 3-Nitro-9H-fluoren-9-one; 3-Nitrofluorenone; 3-硝基-9-芴酮

Database IDs

• CAS Number: 42135-22-8
• MDL Number: MFCD00001147
• PubChem SID: 162233241
• PubChem CID: 39141

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0465627
• LogD (pH = 7.4): 3.0465627
• Log P: 3.0465627
• Molar Refractivity: 63.0364 cm^3
• Polarizability: 24.460682 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C13H7NO3

DETAILS

Toronto Research Chemicals - N495890

3-Nitrofluorenone is a nitrated polycyclic aromatic hydrocarbon (PAH) with mutagenic activity.

REFERENCES

• Harris, W.R. et al.: J. Toxicol. Environ. Health, 20, 81 (1987)
• Watanabe, T. et al.: Mut. Res. Gen. Toxicol. Environ. Mutagen., 394, 103 (1987)