2-[(1Z)-1-(hydroxyimino)ethyl]phenol

• ChemBase ID: 23593
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: c1(/C(=N\O)/C)c(O)cccc1
• Canonical SMILES: O/N=C(\c1ccccc1O)/C
• InChI: InChI=1S/C8H9NO2/c1-6(9-11)7-4-2-3-5-8(7)10/h2-5,10-11H,1H3/b9-6-
• InChIKey: JZXBPZWZZOXDFB-TWGQIWQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1Z)-1-(hydroxyimino)ethyl]phenol
• IUPAC Traditional name: 2-[(1Z)-1-(hydroxyimino)ethyl]phenol
• Synonyms: 1-(2-Hydroxyphenyl)-1-ethanone oxime

Database IDs

• MDL Number: MFCD09859620
• PubChem SID: 160986900
• PubChem CID: 5484476

CALCULATED PROPERTIES

• Acid pKa: 7.8435445
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2347478
• LogD (pH = 7.4): 1.1036772
• Log P: 1.2368078
• Molar Refractivity: 42.2634 cm^3
• Polarizability: 16.02346 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false