2-[(4-nitrophenyl)methoxy]benzaldehyde

• ChemBase ID: 58611
• Molecular Formular: C14H11NO4
• Molecular Mass: 257.24144
• Monoisotopic Mass: 257.06880784
• SMILES: c1cccc(c1C=O)OCc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: O=Cc1ccccc1OCc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C14H11NO4/c16-9-12-3-1-2-4-14(12)19-10-11-5-7-13(8-6-11)15(17)18/h1-9H,10H2
• InChIKey: AXZLBQBZZLPIMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 17490-72-1
• MDL Number: MFCD01025493
• PubChem SID: 162063374
• PubChem CID: 720715

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: 26.203861 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false