3-methoxy-N-methyl-4-nitroaniline

• ChemBase ID: 44704
• Molecular Formular: C8H10N2O3
• Molecular Mass: 182.1766
• Monoisotopic Mass: 182.06914219
• SMILES: c1cc(cc(c1[N+](=O)[O-])OC)NC
• Canonical SMILES: COc1cc(NC)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C8H10N2O3/c1-9-6-3-4-7(10(11)12)8(5-6)13-2/h3-5,9H,1-2H3
• InChIKey: AENGNOMTDAOEGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-N-methyl-4-nitroaniline
• IUPAC Traditional name: 3-methoxy-N-methyl-4-nitroaniline
• Synonyms: 3-Methoxy-N-methyl-4-nitroaniline

Database IDs

• MDL Number: MFCD09972263
• PubChem SID: 162049467
• PubChem CID: 21521281

CALCULATED PROPERTIES

• Acid pKa: 18.679285
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2283348
• LogD (pH = 7.4): 1.2283368
• Log P: 1.2283368
• Molar Refractivity: 50.0397 cm^3
• Polarizability: 17.741066 Å^3
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 127 °C; 126-127°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%