4-(benzyloxy)-3-nitrobenzaldehyde

• ChemBase ID: 74297
• Molecular Formular: C14H11NO4
• Molecular Mass: 257.24144
• Monoisotopic Mass: 257.06880784
• SMILES: O=Cc1ccc(c(c1)[N+](=O)[O-])OCc1ccccc1
• Canonical SMILES: O=Cc1ccc(c(c1)[N+](=O)[O-])OCc1ccccc1
• InChI: InChI=1S/C14H11NO4/c16-9-12-6-7-14(13(8-12)15(17)18)19-10-11-4-2-1-3-5-11/h1-9H,10H2
• InChIKey: VJANVDWJMIGNFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)-3-nitrobenzaldehyde
• IUPAC Traditional name: 4-(benzyloxy)-3-nitrobenzaldehyde
• Synonyms: 4-Benzyloxy-3-nitrobenzaldehyde 97%

Database IDs

• MDL Number: MFCD02629625
• PubChem SID: 162039216
• PubChem CID: 7023554

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: 71.0425 cm^3
• Polarizability: 26.20555 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant