1-(4-fluorophenoxy)-2,4-dinitrobenzene

• ChemBase ID: 93450
• Molecular Formular: C12H7FN2O5
• Molecular Mass: 278.1927832
• Monoisotopic Mass: 278.03389955
• SMILES: O(c1ccc(cc1)F)c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: Fc1ccc(cc1)Oc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C12H7FN2O5/c13-8-1-4-10(5-2-8)20-12-6-3-9(14(16)17)7-11(12)15(18)19/h1-7H
• InChIKey: ZKMOMHWTRWMDBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenoxy)-2,4-dinitrobenzene
• IUPAC Traditional name: 1-(4-fluorophenoxy)-2,4-dinitrobenzene
• Synonyms: 2,4-Dinitro-4'-fluorodiphenyl ether

Database IDs

• MDL Number: MFCD01046749
• PubChem SID: 162080135
• PubChem CID: 265715

CALCULATED PROPERTIES

• Acid pKa: 19.668211
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4962034
• LogD (pH = 7.4): 3.4962034
• Log P: 3.4962034
• Molar Refractivity: 67.1646 cm^3
• Polarizability: 24.257566 Å^3
• Polar Surface Area: 100.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant