2-[1-(hydroxyimino)ethyl]phenol

• ChemBase ID: 80905
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: N(=C(\c1ccccc1O)/C)/O
• 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
• InChIKey: JZXBPZWZZOXDFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(hydroxyimino)ethyl]phenol; 2-[(1E)-1-(hydroxyimino)ethyl]phenol
• IUPAC Traditional name: 2-[1-(hydroxyimino)ethyl]phenol; 2-[(1E)-1-(hydroxyimino)ethyl]phenol
• Synonyms: 1-(2-Hydroxyphenyl)ethan-1-one oxime; 2'-Hydroxyacetophenone oxime; 1-(2-Hydroxyphenyl)ethanone Oxime; 2-Hydroxyacetophenoxime; Methyl 2-Hydroxyphenyl Ketoxime

Database IDs

• CAS Number: 1196-29-8
• MDL Number: MFCD00049244
• PubChem SID: 162068024
• PubChem CID: 5399045

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

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Off-White Solid
• Melting Point: 113-115°C

Safety Information

• Storage Warning: Irritant