1-(4-methoxyphenoxymethyl)-4-nitrobenzene

• ChemBase ID: 250910
• Molecular Formular: C14H13NO4
• Molecular Mass: 259.25732
• Monoisotopic Mass: 259.0844579
• SMILES: [N+](=O)(c1ccc(COc2ccc(cc2)OC)cc1)[O-]
• Canonical SMILES: COc1ccc(cc1)OCc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C14H13NO4/c1-18-13-6-8-14(9-7-13)19-10-11-2-4-12(5-3-11)15(16)17/h2-9H,10H2,1H3
• InChIKey: XGVAEAVGTOZSNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00433950
• PubChem SID: 164306820
• PubChem CID: 824911

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3223605
• LogD (pH = 7.4): 3.3223605
• Log P: 3.3223605
• Molar Refractivity: 70.9217 cm^3
• Polarizability: 26.81965 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.661

Product Information

• Purity: 95%