5-methoxy-N-methyl-2-nitroaniline

• ChemBase ID: 77511
• Molecular Formular: C8H10N2O3
• Molecular Mass: 182.1766
• Monoisotopic Mass: 182.06914219
• SMILES: N(c1c(ccc(c1)OC)[N+](=O)[O-])C
• Canonical SMILES: CNc1cc(OC)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C8H10N2O3/c1-9-7-5-6(13-2)3-4-8(7)10(11)12/h3-5,9H,1-2H3
• InChIKey: YRBBCZYRHITZDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-N-methyl-2-nitroaniline
• IUPAC Traditional name: 5-methoxy-N-methyl-2-nitroaniline
• Synonyms: 5-Methoxy-N-methyl-2-nitroaniline; 5-Methoxy-N-methyl-2-nitrobenzenamine

Database IDs

• CAS Number: 69397-93-9
• MDL Number: MFCD05865077
• PubChem SID: 162042383
• PubChem CID: 153056

CALCULATED PROPERTIES

• Acid pKa: 13.39718
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8783369
• LogD (pH = 7.4): 1.8783369
• Log P: 1.8783369
• Molar Refractivity: 49.0355 cm^3
• Polarizability: 17.74056 Å^3
• Polar Surface Area: 64.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 93%; 95+%