3-nitro-9H-fluoren-9-ol

• ChemBase ID: 138294
• Molecular Formular: C13H9NO3
• Molecular Mass: 227.21546
• Monoisotopic Mass: 227.05824315
• SMILES: c1ccc2c(c1)c1cc(ccc1C2O)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)c1ccccc1C2O
• InChI: InChI=1S/C13H9NO3/c15-13-10-4-2-1-3-9(10)12-7-8(14(16)17)5-6-11(12)13/h1-7,13,15H
• InChIKey: SRAZCUGEAYIAKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-9H-fluoren-9-ol
• IUPAC Traditional name: 3-nitro-9H-fluoren-9-ol
• Synonyms: 3-Nitro-9-fluorenol; 9-Hydroxy-3-nitrofluorene; 3-硝基-9-芴醇; 9-羟基-3-硝基芴

Database IDs

• CAS Number: 58084-75-6
• MDL Number: MFCD00011713
• PubChem SID: 162232551
• PubChem CID: 181167

CALCULATED PROPERTIES

• Acid pKa: 13.768355
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6041
• LogD (pH = 7.4): 2.6040998
• Log P: 2.6041
• Molar Refractivity: 63.5596 cm^3
• Polarizability: 24.847452 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C13H9NO3