2-[(1E)-1-(hydroxyimino)ethyl](2H4)phenol

• ChemBase ID: 170075
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: c1cccc(c1/C(=N/O)/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/b9-6+
• InChIKey: JZXBPZWZZOXDFB-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1E)-1-(hydroxyimino)ethyl](^2H₄)phenol
• IUPAC Traditional name: 2-[(1E)-1-(hydroxyimino)ethyl](^2H₄)phenol
• Synonyms: 1-(2-Hydroxyphenyl)ethanone-d4 Oxime; 2-Hydroxyacetophenoxime-d4; Methyl 2-Hydroxyphenyl-d4 Ketoxime; 2'-Hydroxyacetophenone-d4 Oxime

Database IDs

• PubChem SID: 164225985
• PubChem CID: 71748796

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: 16.043003 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Yellow Solid