3-(4-fluorophenoxy)-5-nitroaniline

• ChemBase ID: 34456
• Molecular Formular: C12H9FN2O3
• Molecular Mass: 248.2098632
• Monoisotopic Mass: 248.05972038
• SMILES: c1(cc(cc(c1)N)Oc1ccc(cc1)F)[N+](=O)[O-]
• Canonical SMILES: Nc1cc(Oc2ccc(cc2)F)cc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C12H9FN2O3/c13-8-1-3-11(4-2-8)18-12-6-9(14)5-10(7-12)15(16)17/h1-7H,14H2
• InChIKey: QOIWYTAGLVJORJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenoxy)-5-nitroaniline
• IUPAC Traditional name: 3-(4-fluorophenoxy)-5-nitroaniline
• Synonyms: 3-(4-Fluorophenoxy)-5-nitroaniline

Database IDs

• MDL Number: MFCD00731320
• PubChem SID: 160997763
• PubChem CID: 667928

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7272527
• LogD (pH = 7.4): 2.7272928
• Log P: 2.7272933
• Molar Refractivity: 64.5403 cm^3
• Polarizability: 23.392542 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false