3-ethoxy-4-[(5-nitropyridin-2-yl)oxy]benzaldehyde

• ChemBase ID: 41482
• Molecular Formular: C14H12N2O5
• Molecular Mass: 288.25548
• Monoisotopic Mass: 288.07462149
• SMILES: c1(cnc(Oc2c(cc(C=O)cc2)OCC)cc1)[N+](=O)[O-]
• Canonical SMILES: CCOc1cc(C=O)ccc1Oc1ccc(cn1)[N+](=O)[O-]
• InChI: InChI=1S/C14H12N2O5/c1-2-20-13-7-10(9-17)3-5-12(13)21-14-6-4-11(8-15-14)16(18)19/h3-9H,2H2,1H3
• InChIKey: LVOWSEBXGGZZCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-4-[(5-nitropyridin-2-yl)oxy]benzaldehyde
• IUPAC Traditional name: 3-ethoxy-4-[(5-nitropyridin-2-yl)oxy]benzaldehyde
• Synonyms: 3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]benzenecarbaldehyde; 3-Ethoxy-4-[(5-nitro-2-pyridinyl)oxy]-benzenecarbaldehyde

Database IDs

• MDL Number: MFCD03791225
• PubChem SID: 162046245
• PubChem CID: 737857

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7019413
• LogD (pH = 7.4): 2.7019413
• Log P: 2.7019413
• Molar Refractivity: 75.5759 cm^3
• Polarizability: 27.949865 Å^3
• Polar Surface Area: 94.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120 °C; 118-120°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%