4-(benzyloxy)-5-methoxy-2-nitrobenzaldehyde

• ChemBase ID: 252112
• Molecular Formular: C15H13NO5
• Molecular Mass: 287.26742
• Monoisotopic Mass: 287.07937252
• SMILES: [N+](=O)(c1cc(c(cc1C=O)OC)OCc1ccccc1)[O-]
• Canonical SMILES: COc1cc(C=O)c(cc1OCc1ccccc1)[N+](=O)[O-]
• InChI: InChI=1S/C15H13NO5/c1-20-14-7-12(9-17)13(16(18)19)8-15(14)21-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3
• InChIKey: WKDLWHKMVQVRNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)-5-methoxy-2-nitrobenzaldehyde
• IUPAC Traditional name: 4-(benzyloxy)-5-methoxy-2-nitrobenzaldehyde
• Synonyms: 4-(benzyloxy)-5-methoxy-2-nitrobenzaldehyde

Database IDs

• CAS Number: 2426-84-8
• MDL Number: MFCD02629357
• PubChem SID: 164308022
• PubChem CID: 561363

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: 28.747705 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 3.351

Product Information

• Purity: 95%