2-ethoxy-5-nitropyridine

• ChemBase ID: 92423
• Molecular Formular: C7H8N2O3
• Molecular Mass: 168.15002
• Monoisotopic Mass: 168.05349213
• SMILES: n1c(ccc(c1)[N+](=O)[O-])OCC
• Canonical SMILES: CCOc1ccc(cn1)[N+](=O)[O-]
• InChI: InChI=1S/C7H8N2O3/c1-2-12-7-4-3-6(5-8-7)9(10)11/h3-5H,2H2,1H3
• InChIKey: LYDVDLYMQVSLQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-5-nitropyridine
• IUPAC Traditional name: 2-ethoxy-5-nitropyridine
• Synonyms: 2-Ethoxy-5-nitropyridine; 2-Ethoxy-5-nitropyridine 97%; 2-ethoxy-5-nitropyridine; 2-乙氧基-5-硝基吡啶

Database IDs

• CAS Number: 31594-45-3
• MDL Number: MFCD01646181
• PubChem SID: 24878136; 162079121
• PubChem CID: 295864

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4891518
• LogD (pH = 7.4): 1.4891518
• Log P: 1.4891518
• Molar Refractivity: 41.7469 cm^3
• Polarizability: 15.737529 Å^3
• Polar Surface Area: 65.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-94 °C(lit.); 90-94°C
• Hydrophobicity(logP): 1.863

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: 95%; 98%
• Empirical Formula (Hill Notation): C7H8N2O3

DETAILS

Sigma Aldrich - 536091

Packaging
25 g in glass bottle