3-methoxy-2-nitroaniline

• ChemBase ID: 289418
• Molecular Formular: C7H8N2O3
• Molecular Mass: 168.15002
• Monoisotopic Mass: 168.05349213
• SMILES: Nc1cccc(OC)c1[N+](=O)[O-]
• Canonical SMILES: COc1cccc(c1[N+](=O)[O-])N
• InChI: InChI=1S/C7H8N2O3/c1-12-6-4-2-3-5(8)7(6)9(10)11/h2-4H,8H2,1H3
• InChIKey: RITQAMSEQYWFML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-2-nitroaniline
• IUPAC Traditional name: 3-methoxy-2-nitroaniline
• Synonyms: 3-Methoxy-2-nitroaniline

Database IDs

• CAS Number: 16554-47-5
• PubChem SID: 180674949
• PubChem CID: 10464700

CALCULATED PROPERTIES

• Acid pKa: 14.62549
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5766312
• LogD (pH = 7.4): 1.5766327
• Log P: 1.5766327
• Molar Refractivity: 43.5421 cm^3
• Polarizability: 15.919748 Å^3
• Polar Surface Area: 78.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%