1-(4-ethoxyphenoxymethyl)-4-nitrobenzene

• ChemBase ID: 250907
• Molecular Formular: C15H15NO4
• Molecular Mass: 273.2839
• Monoisotopic Mass: 273.10010797
• SMILES: [N+](=O)(c1ccc(COc2ccc(cc2)OCC)cc1)[O-]
• Canonical SMILES: CCOc1ccc(cc1)OCc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C15H15NO4/c1-2-19-14-7-9-15(10-8-14)20-11-12-3-5-13(6-4-12)16(17)18/h3-10H,2,11H2,1H3
• InChIKey: YRIYZGDKWZVLSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethoxyphenoxymethyl)-4-nitrobenzene
• IUPAC Traditional name: 1-(4-ethoxyphenoxymethyl)-4-nitrobenzene
• Synonyms: 1-ethoxy-4-[(4-nitrobenzyl)oxy]benzene

Database IDs

• MDL Number: MFCD03999355
• PubChem SID: 164306817
• PubChem CID: 894817

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6791685
• LogD (pH = 7.4): 3.6791685
• Log P: 3.6791685
• Molar Refractivity: 75.6703 cm^3
• Polarizability: 28.656515 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 4.19

Product Information

• Purity: 95%