4-(4-methylphenoxy)-3-nitrobenzaldehyde

• ChemBase ID: 40407
• Molecular Formular: C14H11NO4
• Molecular Mass: 257.24144
• Monoisotopic Mass: 257.06880784
• SMILES: c1(ccc(cc1[N+](=O)[O-])C=O)Oc1ccc(cc1)C
• Canonical SMILES: O=Cc1ccc(c(c1)[N+](=O)[O-])Oc1ccc(cc1)C
• InChI: InChI=1S/C14H11NO4/c1-10-2-5-12(6-3-10)19-14-7-4-11(9-16)8-13(14)15(17)18/h2-9H,1H3
• InChIKey: IJROCTSVYNQYGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylphenoxy)-3-nitrobenzaldehyde
• IUPAC Traditional name: 4-(4-methylphenoxy)-3-nitrobenzaldehyde
• Synonyms: 4-(4-Methylphenoxy)-3-nitrobenzenecarbaldehyde

Database IDs

• MDL Number: MFCD06659537
• PubChem SID: 162045170
• PubChem CID: 2763476

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.639441
• LogD (pH = 7.4): 3.639441
• Log P: 3.639441
• Molar Refractivity: 71.2487 cm^3
• Polarizability: 26.189322 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 109 °C; 108-109°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%