3-[(4-nitrophenyl)methoxy]benzaldehyde

• ChemBase ID: 310802
• Molecular Formular: C14H11NO4
• Molecular Mass: 257.24144
• Monoisotopic Mass: 257.06880784
• SMILES: [N+](=O)(c1ccc(COc2cc(C=O)ccc2)cc1)[O-]
• Canonical SMILES: O=Cc1cccc(c1)OCc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C14H11NO4/c16-9-12-2-1-3-14(8-12)19-10-11-4-6-13(7-5-11)15(17)18/h1-9H,10H2
• InChIKey: GMZGJTDCLVLLQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-nitrophenyl)methoxy]benzaldehyde
• IUPAC Traditional name: 3-[(4-nitrophenyl)methoxy]benzaldehyde
• Synonyms: 3-[(4-nitrobenzyl)oxy]benzaldehyde

Database IDs

• CAS Number: 247089-42-5
• MDL Number: MFCD00621695

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1925342
• LogD (pH = 7.4): 3.1925342
• Log P: 3.1925342
• Molar Refractivity: 70.0383 cm^3
• Polarizability: 26.201984 Å^3
• Polar Surface Area: 69.44 Å^2