1-{3-fluoro-4-[(4-nitrophenyl)methoxy]phenyl}ethan-1-one

• ChemBase ID: 41978
• Molecular Formular: C15H12FNO4
• Molecular Mass: 289.2584832
• Monoisotopic Mass: 289.07503609
• SMILES: c1(cc(ccc1OCc1ccc(cc1)[N+](=O)[O-])C(=O)C)F
• Canonical SMILES: CC(=O)c1ccc(c(c1)F)OCc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C15H12FNO4/c1-10(18)12-4-7-15(14(16)8-12)21-9-11-2-5-13(6-3-11)17(19)20/h2-8H,9H2,1H3
• InChIKey: GZXXNVJLTKMPLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-fluoro-4-[(4-nitrophenyl)methoxy]phenyl}ethan-1-one
• IUPAC Traditional name: 1-{3-fluoro-4-[(4-nitrophenyl)methoxy]phenyl}ethanone
• Synonyms: 1-{3-Fluoro-4-[(4-nitrobenzyl)oxy]phenyl}-1-ethanone; 1-[3-Fluoro-4-(4-nitrobenzyloxy)phenyl]-1-ethanone

Database IDs

• MDL Number: MFCD06659573
• PubChem SID: 162046741
• PubChem CID: 2783222

CALCULATED PROPERTIES

• Acid pKa: 16.051708
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1803813
• LogD (pH = 7.4): 3.1803813
• Log P: 3.1803813
• Molar Refractivity: 75.0777 cm^3
• Polarizability: 27.760765 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150 °C; 148-150°C

Safety Information

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

Product Information

• Purity: > 95%; >95%