3-(benzyloxy)-2-nitrobenzaldehyde

• ChemBase ID: 803568
• Molecular Formular: C14H11NO4
• Molecular Mass: 257.24144
• Monoisotopic Mass: 257.06880784
• SMILES: c1(c(c(ccc1)OCc1ccccc1)[N+](=O)[O-])C=O
• Canonical SMILES: O=Cc1cccc(c1[N+](=O)[O-])OCc1ccccc1
• InChI: InChI=1S/C14H11NO4/c16-9-12-7-4-8-13(14(12)15(17)18)19-10-11-5-2-1-3-6-11/h1-9H,10H2
• InChIKey: ZTUGKDLDLASBJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzyloxy)-2-nitrobenzaldehyde
• IUPAC Traditional name: 3-(benzyloxy)-2-nitrobenzaldehyde
• Synonyms: 3-(BENZYLOXY)-2-NITROBENZALDEHYDE

Database IDs

• CAS Number: 68847-70-1

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: 26.209673 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%