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

• ChemBase ID: 99471
• Molecular Formular: C13H10FNO3
• Molecular Mass: 247.2218032
• Monoisotopic Mass: 247.06447141
• SMILES: [N+](=O)(c1c(cc(cc1)OCc1ccccc1)F)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1F)OCc1ccccc1
• InChI: InChI=1S/C13H10FNO3/c14-12-8-11(6-7-13(12)15(16)17)18-9-10-4-2-1-3-5-10/h1-8H,9H2
• InChIKey: JUGGVCLJDPHFQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)-2-fluoro-1-nitrobenzene
• IUPAC Traditional name: 4-(benzyloxy)-2-fluoro-1-nitrobenzene
• Synonyms: 4-Benzyloxy-2-fluoro-1-nitrobenzene 98%

Database IDs

• CAS Number: 221040-07-9
• MDL Number: MFCD04115634
• PubChem SID: 162085736
• PubChem CID: 22180704

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: 64.6749 cm^3
• Polarizability: 23.997953 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85-89°C

Safety Information

• Storage Warning: Irritant/Keep Cold