2-ethoxy-4-[(1E)-(hydroxyimino)methyl]phenol

• ChemBase ID: 263822
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: c1(c(ccc(c1)/C=N/O)O)OCC
• Canonical SMILES: CCOc1cc(/C=N/O)ccc1O
• InChI: InChI=1S/C9H11NO3/c1-2-13-9-5-7(6-10-12)3-4-8(9)11/h3-6,11-12H,2H2,1H3/b10-6+
• InChIKey: AZAMLLOELYKGDG-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-4-[(1E)-(hydroxyimino)methyl]phenol
• IUPAC Traditional name: 2-ethoxy-4-[(1E)-(hydroxyimino)methyl]phenol
• Synonyms: 2-ethoxy-4-[(1E)-(hydroxyimino)methyl]phenol

Database IDs

• MDL Number: MFCD01070633
• PubChem SID: 164319732
• PubChem CID: 6255821

CALCULATED PROPERTIES

• Acid pKa: 8.228084
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5897251
• LogD (pH = 7.4): 1.5308485
• Log P: 1.5907993
• Molar Refractivity: 49.6564 cm^3
• Polarizability: 18.558554 Å^3
• Polar Surface Area: 62.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 1.512

Product Information

• Purity: 95%