4-methoxy-N-methyl-2-nitroaniline

• ChemBase ID: 42992
• Molecular Formular: C8H10N2O3
• Molecular Mass: 182.1766
• Monoisotopic Mass: 182.06914219
• SMILES: c1cc(cc(c1NC)[N+](=O)[O-])OC
• Canonical SMILES: CNc1ccc(cc1[N+](=O)[O-])OC
• InChI: InChI=1S/C8H10N2O3/c1-9-7-4-3-6(13-2)5-8(7)10(11)12/h3-5,9H,1-2H3
• InChIKey: ZSLKWYWZKYPLHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-N-methyl-2-nitroaniline
• IUPAC Traditional name: 4-methoxy-N-methyl-2-nitroaniline
• Synonyms: 4-Methoxy-N-methyl-2-nitrobenzamine; 4-Methoxy-N-methyl-2-nitrobenzenamine; 4-Methoxy-N-methyl-2-nitroaniline

Database IDs

• CAS Number: 3360-79-0
• MDL Number: MFCD00962666
• PubChem SID: 162047755
• PubChem CID: 3554313

CALCULATED PROPERTIES

• Acid pKa: 15.576005
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8783263
• LogD (pH = 7.4): 1.8783368
• Log P: 1.8783369
• Molar Refractivity: 49.0355 cm^3
• Polarizability: 17.740124 Å^3
• Polar Surface Area: 64.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 97%