4-(methylamino)-3-nitrobenzaldehyde

• ChemBase ID: 53757
• Molecular Formular: C8H8N2O3
• Molecular Mass: 180.16072
• Monoisotopic Mass: 180.05349213
• SMILES: [N+](=O)(c1c(ccc(c1)C=O)NC)[O-]
• Canonical SMILES: CNc1ccc(cc1[N+](=O)[O-])C=O
• InChI: InChI=1S/C8H8N2O3/c1-9-7-3-2-6(5-11)4-8(7)10(12)13/h2-5,9H,1H3
• InChIKey: PUJBBHWWDARUJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylamino)-3-nitrobenzaldehyde
• IUPAC Traditional name: 4-(methylamino)-3-nitrobenzaldehyde
• Synonyms: 4-(Methylamino)-3-nitrobenzaldehyde; 4-Methylamino-3-nitro-benzaldehyde

Database IDs

• CAS Number: 42564-41-0
• MDL Number: MFCD03964545
• PubChem SID: 162058520
• PubChem CID: 3854261

CALCULATED PROPERTIES

• Acid pKa: 13.446746
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7485105
• LogD (pH = 7.4): 1.7485105
• Log P: 1.7485105
• Molar Refractivity: 50.1605 cm^3
• Polarizability: 17.129776 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C; 173 - 175 °C; 173-175°C
• Hydrophobicity(logP): 1.833

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%