2,6-dibromo-4-[(hydroxyimino)methyl]phenol

• ChemBase ID: 91905
• Molecular Formular: C7H5Br2NO2
• Molecular Mass: 294.9281
• Monoisotopic Mass: 292.86870241
• SMILES: N(=C\c1cc(c(c(c1)Br)O)Br)/O
• Canonical SMILES: O/N=C/c1cc(Br)c(c(c1)Br)O
• InChI: InChI=1S/C7H5Br2NO2/c8-5-1-4(3-10-12)2-6(9)7(5)11/h1-3,11-12H
• InChIKey: UVKQTDFYDUQTKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dibromo-4-[(hydroxyimino)methyl]phenol; 2,6-dibromo-4-[(1E)-(hydroxyimino)methyl]phenol
• IUPAC Traditional name: 2,6-dibromo-4-[(hydroxyimino)methyl]phenol; 2,6-dibromo-4-[(1E)-(hydroxyimino)methyl]phenol
• Synonyms: 3,5-Dibromo-4-hydroxybenzaldehyde oxime 97%; 3,5-dibromo-4-hydroxybenzaldehyde oxime

Database IDs

• CAS Number: 25952-74-3
• MDL Number: MFCD08445468; MFCD02180889
• PubChem SID: 162078603
• PubChem CID: 5702797

CALCULATED PROPERTIES

• Acid pKa: 6.317163
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8681083
• LogD (pH = 7.4): 1.8506236
• Log P: 2.929168
• Molar Refractivity: 53.6902 cm^3
• Polarizability: 20.2545 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198-201(dec.)°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%