4-[(1E)-1-(hydroxyimino)ethyl]phenol

• ChemBase ID: 170078
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: c1cc(ccc1/C(=N/O)/C)O
• Canonical SMILES: O/N=C(/c1ccc(cc1)O)\C
• InChI: InChI=1S/C8H9NO2/c1-6(9-11)7-2-4-8(10)5-3-7/h2-5,10-11H,1H3/b9-6+
• InChIKey: BVZSQTRWIYKUSF-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1E)-1-(hydroxyimino)ethyl]phenol
• IUPAC Traditional name: 4-[(1E)-1-(hydroxyimino)ethyl]phenol
• Synonyms: 1-(4-Hydroxyphenyl)ethanone Oxime; 1-(4-Hydroxyphenyl)-1-ethanone Oxime; NSC 77904; p-Hydroxyacetophenone Oxime; 4'-Hydroxyacetophenone Oxime

Database IDs

• CAS Number: 34523-34-7
• PubChem SID: 164225988
• PubChem CID: 5357461

CALCULATED PROPERTIES

• Acid pKa: 8.64439
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2361181
• LogD (pH = 7.4): 1.2127956
• Log P: 1.2368078
• Molar Refractivity: 42.2634 cm^3
• Polarizability: 16.021101 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethyl Acetate; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 142-144°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - H741050

Paracetamol (Acetaminophen -A161220) impurity.

REFERENCES

• Sengupta, S., et al.: Metal. Based Drugs, 8, 293 (1998)
• Jaiswal, A., et al.: J. Agric. Food Chem., 46, 1609 (1998)