3,4-dibromo-6-ethoxy-2-[(1E)-(hydroxyimino)methyl]phenol

• ChemBase ID: 57969
• Molecular Formular: C9H9Br2NO3
• Molecular Mass: 338.98066
• Monoisotopic Mass: 336.89491715
• SMILES: c1(c(cc(c(c1/C=N/O)O)OCC)Br)Br
• Canonical SMILES: CCOc1cc(Br)c(c(c1O)/C=N/O)Br
• InChI: InChI=1S/C9H9Br2NO3/c1-2-15-7-3-6(10)8(11)5(4-12-14)9(7)13/h3-4,13-14H,2H2,1H3/b12-4+
• InChIKey: GZPPIISDFUFKGZ-UUILKARUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dibromo-6-ethoxy-2-[(1E)-(hydroxyimino)methyl]phenol
• IUPAC Traditional name: 3,4-dibromo-6-ethoxy-2-[(1E)-(hydroxyimino)methyl]phenol
• Synonyms: 2,3-Dibromo-5-ethoxy-6-hydroxybenzaldehyde oxime

Database IDs

• MDL Number: MFCD11519737
• PubChem SID: 162062732
• PubChem CID: 43830206

CALCULATED PROPERTIES

• Acid pKa: 7.0322022
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.115789
• LogD (pH = 7.4): 2.607404
• Log P: 3.1283045
• Molar Refractivity: 64.902 cm^3
• Polarizability: 24.585356 Å^3
• Polar Surface Area: 62.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false