2-ethoxy-5-nitrobenzaldehyde

• ChemBase ID: 266690
• Molecular Formular: C9H9NO4
• Molecular Mass: 195.17206
• Monoisotopic Mass: 195.05315777
• SMILES: [N+](=O)(c1cc(c(cc1)OCC)C=O)[O-]
• Canonical SMILES: CCOc1ccc(cc1C=O)[N+](=O)[O-]
• InChI: InChI=1S/C9H9NO4/c1-2-14-9-4-3-8(10(12)13)5-7(9)6-11/h3-6H,2H2,1H3
• InChIKey: FIRASLIMSQEZFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-5-nitrobenzaldehyde
• IUPAC Traditional name: 2-ethoxy-5-nitrobenzaldehyde
• Synonyms: 2-ethoxy-5-nitrobenzaldehyde

Database IDs

• MDL Number: MFCD00774368
• PubChem SID: 164322600
• PubChem CID: 4766542

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.824869
• LogD (pH = 7.4): 1.824869
• Log P: 1.824869
• Molar Refractivity: 51.1785 cm^3
• Polarizability: 18.518124 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68°C
• Hydrophobicity(logP): 2.193

Product Information

• Purity: 95%