2-methoxy-4-methyl-5-nitropyridine

• ChemBase ID: 52678
• Molecular Formular: C7H8N2O3
• Molecular Mass: 168.15002
• Monoisotopic Mass: 168.05349213
• SMILES: c1c(ncc(c1C)[N+](=O)[O-])OC
• Canonical SMILES: COc1ncc(c(c1)C)[N+](=O)[O-]
• InChI: InChI=1S/C7H8N2O3/c1-5-3-7(12-2)8-4-6(5)9(10)11/h3-4H,1-2H3
• InChIKey: DJNQRLCFAHKFLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4-methyl-5-nitropyridine
• IUPAC Traditional name: 2-methoxy-4-methyl-5-nitropyridine
• Synonyms: 2-Methoxy-4-methyl-5-nitropyridine; 2-Methoxy-5-nitro-4-picoline; 2-Methoxy-4-methyl-5-nitropyridine; 2-Methoxy-5-nitro-4-picoline; 2-甲氧基-5-硝基-4-甲基吡啶

Database IDs

• CAS Number: 6635-90-1
• MDL Number: MFCD03095075
• PubChem SID: 162057441
• PubChem CID: 243169

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.645765
• LogD (pH = 7.4): 1.6457652
• Log P: 1.6457652
• Molar Refractivity: 42.0395 cm^3
• Polarizability: 15.666445 Å^3
• Polar Surface Area: 65.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-82 °C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338

Product Information

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

DETAILS

Sigma Aldrich - 722286

Packaging
1 g in glass bottle