(Z)-N-(2-bromo-1-phenylethylidene)hydroxylamine

• ChemBase ID: 83154
• Molecular Formular: C8H8BrNO
• Molecular Mass: 214.05922
• Monoisotopic Mass: 212.97892588
• SMILES: N(=C(\c1ccccc1)/CBr)/O
• Canonical SMILES: BrC/C(=N\O)/c1ccccc1
• InChI: InChI=1S/C8H8BrNO/c9-6-8(10-11)7-4-2-1-3-5-7/h1-5,11H,6H2
• InChIKey: CPIZBNJPBHXWFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N-(2-bromo-1-phenylethylidene)hydroxylamine; N-(2-bromo-1-phenylethylidene)hydroxylamine
• IUPAC Traditional name: (Z)-N-(2-bromo-1-phenylethylidene)hydroxylamine; N-(2-bromo-1-phenylethylidene)hydroxylamine
• Synonyms: 2-Bromo-1-phenyl-1-ethanone oxime

Database IDs

• CAS Number: 14181-72-7
• MDL Number: MFCD02990473
• PubChem SID: 162070273
• PubChem CID: 6338923

CALCULATED PROPERTIES

• Acid pKa: 6.9345303
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2475274
• LogD (pH = 7.4): 1.6751571
• Log P: 2.2632122
• Molar Refractivity: 48.0192 cm^3
• Polarizability: 18.139702 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97-100°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%