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

• ChemBase ID: 162824
• Molecular Formular: C8H8BrNO2
• Molecular Mass: 230.05862
• Monoisotopic Mass: 228.9738405
• SMILES: c1cccc(c1/C(=N/O)/CBr)O
• Canonical SMILES: O/N=C(/c1ccccc1O)\CBr
• InChI: InChI=1S/C8H8BrNO2/c9-5-7(10-12)6-3-1-2-4-8(6)11/h1-4,11-12H,5H2/b10-7+
• InChIKey: UTIQUWWEABFDEC-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1Z)-2-bromo-1-(hydroxyimino)ethyl]phenol
• IUPAC Traditional name: 2-[(1Z)-2-bromo-1-(hydroxyimino)ethyl]phenol
• Synonyms: 2-Bromo-1-(2-hydroxyphenyl)ethanone Oxime; 2-Bromo-2'-hydroxyacetophenone Oxime

Database IDs

• CAS Number: 887353-75-5
• PubChem SID: 162256959
• PubChem CID: 6285969

CALCULATED PROPERTIES

• Acid pKa: 5.9682646
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8330793
• LogD (pH = 7.4): 0.5575733
• Log P: 1.9596468
• Molar Refractivity: 50.0001 cm^3
• Polarizability: 18.832275 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; DMSO; Methanol
• Apperance: White Powder
• Melting Point: 149-152°C