2-methoxy-5-nitropyridine

• ChemBase ID: 11799
• Molecular Formular: C6H6N2O3
• Molecular Mass: 154.12344
• Monoisotopic Mass: 154.03784206
• SMILES: c1(cnc(cc1)OC)[N+](=O)[O-]
• Canonical SMILES: COc1ccc(cn1)[N+](=O)[O-]
• InChI: InChI=1S/C6H6N2O3/c1-11-6-3-2-5(4-7-6)8(9)10/h2-4H,1H3
• InChIKey: WUPLOZFIOAEYMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-nitropyridine
• IUPAC Traditional name: 2-methoxy-5-nitropyridine
• Synonyms: 2-Methoxy-5-nitropyridine; 2-Methoxy-5-nitropyridine; 2-甲氧基-5-硝基吡啶

Database IDs

• CAS Number: 5446-92-4
• EC Number: 226-661-7
• MDL Number: MFCD00006263
• Beilstein Number: 126991
• PubChem SID: 24896697; 160975106
• PubChem CID: 79525

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1323439
• LogD (pH = 7.4): 1.1323439
• Log P: 1.1323439
• Molar Refractivity: 36.9983 cm^3
• Polarizability: 13.919795 Å^3
• Polar Surface Area: 65.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-108 °C(lit.); 107-109°C; 52-54°C
• Density: 0.450

Safety Information

• Storage Warning: Harmful; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (GC); 97%; 98%
• Grade: purum
• Empirical Formula (Hill Notation): C6H6N2O3

DETAILS

Sigma Aldrich - M18205

Packaging
25 g in poly bottle