3-methoxy-4-[(2-nitrophenyl)methoxy]benzaldehyde

• ChemBase ID: 310940
• Molecular Formular: C15H13NO5
• Molecular Mass: 287.26742
• Monoisotopic Mass: 287.07937252
• SMILES: [N+](=O)(c1c(COc2c(cc(C=O)cc2)OC)cccc1)[O-]
• Canonical SMILES: COc1cc(C=O)ccc1OCc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C15H13NO5/c1-20-15-8-11(9-17)6-7-14(15)21-10-12-4-2-3-5-13(12)16(18)19/h2-9H,10H2,1H3
• InChIKey: FSRJUMIINZPJJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-4-[(2-nitrophenyl)methoxy]benzaldehyde
• IUPAC Traditional name: 3-methoxy-4-[(2-nitrophenyl)methoxy]benzaldehyde
• Synonyms: 3-methoxy-4-[(2-nitrobenzyl)oxy]benzaldehyde

Database IDs

• CAS Number: 331463-81-1
• MDL Number: MFCD00610825

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.034863
• LogD (pH = 7.4): 3.034863
• Log P: 3.034863
• Molar Refractivity: 76.5015 cm^3
• Polarizability: 28.743368 Å^3
• Polar Surface Area: 78.67 Å^2