4-[methyl(phenyl)amino]-3-nitrobenzaldehyde

• ChemBase ID: 231094
• Molecular Formular: C14H12N2O3
• Molecular Mass: 256.25668
• Monoisotopic Mass: 256.08479225
• SMILES: c1([N+](=O)[O-])c(N(c2ccccc2)C)ccc(c1)C=O
• Canonical SMILES: O=Cc1ccc(c(c1)[N+](=O)[O-])N(c1ccccc1)C
• InChI: InChI=1S/C14H12N2O3/c1-15(12-5-3-2-4-6-12)13-8-7-11(10-17)9-14(13)16(18)19/h2-10H,1H3
• InChIKey: ZFYDGHJACOWZDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[methyl(phenyl)amino]-3-nitrobenzaldehyde
• IUPAC Traditional name: 4-[methyl(phenyl)amino]-3-nitrobenzaldehyde
• Synonyms: 4-(Methyl-phenyl-amino)-3-nitro-benzaldehyde

Database IDs

• MDL Number: MFCD03964549
• PubChem SID: 164287004
• PubChem CID: 3749283

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2893343
• LogD (pH = 7.4): 3.2893343
• Log P: 3.2893343
• Molar Refractivity: 73.3496 cm^3
• Polarizability: 26.658344 Å^3
• Polar Surface Area: 66.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 3.741

Product Information

• Purity: 95%