3-ethoxy-4-hydroxy-5-nitrobenzaldehyde

• ChemBase ID: 76562
• Molecular Formular: C9H9NO5
• Molecular Mass: 211.17146
• Monoisotopic Mass: 211.04807239
• SMILES: [N+](=O)(c1c(c(cc(c1)C=O)OCC)O)[O-]
• Canonical SMILES: CCOc1cc(C=O)cc(c1O)[N+](=O)[O-]
• InChI: InChI=1S/C9H9NO5/c1-2-15-8-4-6(5-11)3-7(9(8)12)10(13)14/h3-5,12H,2H2,1H3
• InChIKey: MDWLNBVKBMKTKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-4-hydroxy-5-nitrobenzaldehyde
• IUPAC Traditional name: 3-ethoxy-4-hydroxy-5-nitrobenzaldehyde
• Synonyms: 2-Ethoxy-4-formyl-6-nitrophenol; 3-Ethoxy-4-hydroxy-5-nitrobenzaldehyde

Database IDs

• CAS Number: 178686-24-3
• MDL Number: MFCD00058678
• PubChem SID: 162041466
• PubChem CID: 584878

CALCULATED PROPERTIES

• Acid pKa: 4.9642415
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8911999
• LogD (pH = 7.4): -0.3025992
• Log P: 1.5213038
• Molar Refractivity: 53.1594 cm^3
• Polarizability: 19.19242 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant