4-[(1E)-1-(hydroxyimino)ethyl]benzene-1,3-diol

• ChemBase ID: 34320
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: c1(ccc(c(c1)O)/C(=N/O)/C)O
• Canonical SMILES: O/N=C(/c1ccc(cc1O)O)\C
• InChI: InChI=1S/C8H9NO3/c1-5(9-12)7-3-2-6(10)4-8(7)11/h2-4,10-12H,1H3/b9-5+
• InChIKey: FQPRUMXSHZSJGM-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1E)-1-(hydroxyimino)ethyl]benzene-1,3-diol
• IUPAC Traditional name: 4-[(1E)-1-(hydroxyimino)ethyl]benzene-1,3-diol
• Synonyms: (1E)-1-(2,4-Dihydroxyphenyl)ethanone oxime

Database IDs

• CAS Number: 6134-79-8
• MDL Number: MFCD00043493
• PubChem SID: 160997627
• PubChem CID: 5385285

CALCULATED PROPERTIES

• Acid pKa: 7.7826295
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.9309413
• LogD (pH = 7.4): 0.78298056
• Log P: 0.9332425
• Molar Refractivity: 44.2443 cm^3
• Polarizability: 16.656725 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false