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

• ChemBase ID: 9599
• Molecular Formular: C15H12FNO4
• Molecular Mass: 289.2584832
• Monoisotopic Mass: 289.07503609
• SMILES: c1c(ccc(c1)COc1ccc(cc1[N+](=O)[O-])C(=O)C)F
• Canonical SMILES: Fc1ccc(cc1)COc1ccc(cc1[N+](=O)[O-])C(=O)C
• InChI: InChI=1S/C15H12FNO4/c1-10(18)12-4-7-15(14(8-12)17(19)20)21-9-11-2-5-13(16)6-3-11/h2-8H,9H2,1H3
• InChIKey: XMYCVHFGYFJOJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(4-fluorophenyl)methoxy]-3-nitrophenyl}ethan-1-one
• IUPAC Traditional name: 1-{4-[(4-fluorophenyl)methoxy]-3-nitrophenyl}ethanone
• Synonyms: 4'-(4-Fluorobenzyloxy)-3'-nitroacetophenone 95%; 1-{4-[(4-Fluorobenzyl)oxy]-3-nitrophenyl}-1-ethanone

Database IDs

• CAS Number: 175136-24-0
• MDL Number: MFCD00173872
• PubChem SID: 160972906
• PubChem CID: 2737280

CALCULATED PROPERTIES

• Acid pKa: 15.916761
• 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: 27.763994 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-107°C; 107 - 109 °C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: >95%