4-(4-methoxyphenoxy)-3-nitrobenzaldehyde

• ChemBase ID: 231157
• Molecular Formular: C14H11NO5
• Molecular Mass: 273.24084
• Monoisotopic Mass: 273.06372246
• SMILES: [N+](=O)(c1c(Oc2ccc(cc2)OC)ccc(c1)C=O)[O-]
• Canonical SMILES: COc1ccc(cc1)Oc1ccc(cc1[N+](=O)[O-])C=O
• InChI: InChI=1S/C14H11NO5/c1-19-11-3-5-12(6-4-11)20-14-7-2-10(9-16)8-13(14)15(17)18/h2-9H,1H3
• InChIKey: BCNMFOKLPNNNQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenoxy)-3-nitrobenzaldehyde
• IUPAC Traditional name: 4-(4-methoxyphenoxy)-3-nitrobenzaldehyde
• Synonyms: 4-(4-Methoxy-phenoxy)-3-nitro-benzaldehyde

Database IDs

• CAS Number: 15962-63-7
• MDL Number: MFCD03964566
• PubChem SID: 164287067
• PubChem CID: 2384269

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9683483
• LogD (pH = 7.4): 2.9683483
• Log P: 2.9683483
• Molar Refractivity: 72.6707 cm^3
• Polarizability: 26.971188 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Hydrophobicity(logP): 3.239

Product Information

• Purity: 95%