5-fluoro-2-nitro-N-phenylaniline

• ChemBase ID: 292080
• Molecular Formular: C12H9FN2O2
• Molecular Mass: 232.2104632
• Monoisotopic Mass: 232.06480576
• SMILES: O=[N+](c1ccc(F)cc1Nc1ccccc1)[O-]
• Canonical SMILES: Fc1ccc(c(c1)Nc1ccccc1)[N+](=O)[O-]
• InChI: InChI=1S/C12H9FN2O2/c13-9-6-7-12(15(16)17)11(8-9)14-10-4-2-1-3-5-10/h1-8,14H
• InChIKey: MGLYOAKLGQZIHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-nitro-N-phenylaniline
• IUPAC Traditional name: 5-fluoro-2-nitro-N-phenylaniline
• Synonyms: 5-Fluoro-2-nitro-N-phenylaniline

Database IDs

• CAS Number: 322-68-9
• MDL Number: MFCD21609494
• PubChem SID: 180677611
• PubChem CID: 18992983

CALCULATED PROPERTIES

• Acid pKa: 15.35349
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.795858
• LogD (pH = 7.4): 4.795858
• Log P: 4.795858
• Molar Refractivity: 61.0811 cm^3
• Polarizability: 22.614403 Å^3
• Polar Surface Area: 55.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%