4-methoxy-3-nitroaniline

• ChemBase ID: 74371
• Molecular Formular: C7H8N2O3
• Molecular Mass: 168.15002
• Monoisotopic Mass: 168.05349213
• SMILES: [N+](=O)(c1c(ccc(c1)N)OC)[O-]
• Canonical SMILES: COc1ccc(cc1[N+](=O)[O-])N
• InChI: InChI=1S/C7H8N2O3/c1-12-7-3-2-5(8)4-6(7)9(10)11/h2-4H,8H2,1H3
• InChIKey: RUFOHZDEBFYQSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-nitroaniline
• IUPAC Traditional name: 4-methoxy-3-nitroaniline
• Synonyms: 4-Amino-2-nitroanisole; 5-Amino-2-methoxynitrobenzene; 4-Methoxy-3-nitroaniline

Database IDs

• CAS Number: 577-72-0
• MDL Number: MFCD00134138
• PubChem SID: 162039290
• PubChem CID: 123071

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.92605346
• LogD (pH = 7.4): 0.9266255
• Log P: 0.92663276
• Molar Refractivity: 43.5421 cm^3
• Polarizability: 15.9168825 Å^3
• Polar Surface Area: 78.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%