2-[(1E)-(hydroxyimino)methyl]-6-methoxyphenol

• ChemBase ID: 23592
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: c1(c(/C=N/O)cccc1OC)O
• Canonical SMILES: O/N=C/c1cccc(c1O)OC
• InChI: InChI=1S/C8H9NO3/c1-12-7-4-2-3-6(5-9-11)8(7)10/h2-5,10-11H,1H3/b9-5+
• InChIKey: GJDGYWVSQUBDDP-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1E)-(hydroxyimino)methyl]-6-methoxyphenol
• IUPAC Traditional name: 2-[(1E)-(hydroxyimino)methyl]-6-methoxyphenol
• Synonyms: 2-Hydroxy-3-methoxybenzaldehyde oxime

Database IDs

• MDL Number: MFCD01043210
• PubChem SID: 160986899
• PubChem CID: 5484347

CALCULATED PROPERTIES

• Acid pKa: 7.15181
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2243847
• LogD (pH = 7.4): 0.79438233
• Log P: 1.2339914
• Molar Refractivity: 44.9078 cm^3
• Polarizability: 16.728476 Å^3
• Polar Surface Area: 62.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false