5-(benzyloxy)-2-nitrobenzaldehyde

• ChemBase ID: 812592
• Molecular Formular: C14H11NO4
• Molecular Mass: 257.24144
• Monoisotopic Mass: 257.06880784
• SMILES: c1(c(ccc(c1)OCc1ccccc1)[N+](=O)[O-])C=O
• Canonical SMILES: O=Cc1cc(OCc2ccccc2)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C14H11NO4/c16-9-12-8-13(6-7-14(12)15(17)18)19-10-11-4-2-1-3-5-11/h1-9H,10H2
• InChIKey: LILVVZJBGYMAKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(benzyloxy)-2-nitrobenzaldehyde
• IUPAC Traditional name: 5-(benzyloxy)-2-nitrobenzaldehyde
• Synonyms: 5-(BENZYLOXY)-2-NITROBENZALDEHYDE

Database IDs

• CAS Number: 58662-54-7

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: 26.20625 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%