5-methoxy-2-nitroaniline

• ChemBase ID: 66505
• Molecular Formular: C7H8N2O3
• Molecular Mass: 168.15002
• Monoisotopic Mass: 168.05349213
• SMILES: Nc1c(ccc(c1)OC)[N+](=O)[O-]
• Canonical SMILES: COc1ccc(c(c1)N)[N+](=O)[O-]
• InChI: InChI=1S/C7H8N2O3/c1-12-5-2-3-7(9(10)11)6(8)4-5/h2-4H,8H2,1H3
• InChIKey: QEHVRGACCVLLNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-nitroaniline
• IUPAC Traditional name: 3-amino-4-nitro-anisol
• Synonyms: 5-Methoxy-2-nitroaniline; 5-Methoxy-2-nitrophenylamine; 5-Methoxy-2-nitroaniline

Database IDs

• CAS Number: 16133-49-6
• MDL Number: MFCD00179573
• PubChem SID: 162032243
• PubChem CID: 85300

CALCULATED PROPERTIES

• Polarizability: 15.916525 Å^3
• Polar Surface Area: 78.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.361011
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5766319
• LogD (pH = 7.4): 1.5766327
• Log P: 1.5766327
• Molar Refractivity: 43.5421 cm^3

PROPERTIES

Physical Property

• Melting Point: 128-132 °C

Safety Information

• Storage Warning: IRRITANT; Toxic
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 43
• Safety Statements: 36/37/39
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C7H8N2O3

DETAILS

Sigma Aldrich - 722227

Packaging
25 g in glass bottle