2-(benzyloxy)-4-fluoro-1-nitrobenzene

• ChemBase ID: 291339
• Molecular Formular: C13H10FNO3
• Molecular Mass: 247.2218032
• Monoisotopic Mass: 247.06447141
• SMILES: O=[N+](c1ccc(F)cc1OCc1ccccc1)[O-]
• Canonical SMILES: Fc1ccc(c(c1)OCc1ccccc1)[N+](=O)[O-]
• InChI: InChI=1S/C13H10FNO3/c14-11-6-7-12(15(16)17)13(8-11)18-9-10-4-2-1-3-5-10/h1-8H,9H2
• InChIKey: FOYQTDKPDAJMPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzyloxy)-4-fluoro-1-nitrobenzene
• IUPAC Traditional name: 2-(benzyloxy)-4-fluoro-1-nitrobenzene
• Synonyms: 2-(Benzyloxy)-4-fluoro-1-nitrobenzene

Database IDs

• CAS Number: 129464-01-3
• MDL Number: MFCD20441777
• PubChem SID: 180676870
• PubChem CID: 11096908

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6227338
• LogD (pH = 7.4): 3.6227338
• Log P: 3.6227338
• Molar Refractivity: 63.6707 cm^3
• Polarizability: 24.000017 Å^3
• Polar Surface Area: 52.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%