(E)-N-[(4-bromophenyl)methylidene]hydroxylamine

• ChemBase ID: 233187
• Molecular Formular: C7H6BrNO
• Molecular Mass: 200.03264
• Monoisotopic Mass: 198.96327582
• SMILES: N(=C\c1ccc(Br)cc1)/O
• Canonical SMILES: O/N=C/c1ccc(cc1)Br
• InChI: InChI=1S/C7H6BrNO/c8-7-3-1-6(2-4-7)5-9-10/h1-5,10H/b9-5+
• InChIKey: UIIZGAXKZZRCBN-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-[(4-bromophenyl)methylidene]hydroxylamine
• IUPAC Traditional name: (E)-N-[(4-bromophenyl)methylidene]hydroxylamine
• Synonyms: 4-bromobenzaldehyde oxime

Database IDs

• CAS Number: 59541-49-0
• MDL Number: MFCD00463678
• PubChem SID: 164289097
• PubChem CID: 5375575

CALCULATED PROPERTIES

• Acid pKa: 7.6364202
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4607291
• LogD (pH = 7.4): 2.2662814
• Log P: 2.4639807
• Molar Refractivity: 44.0865 cm^3
• Polarizability: 16.419046 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): 2.824

Product Information

• Purity: 95%