(Z)-N-{2-chloro-1-[4-chloro-2-(1H-imidazol-1-yl)phenyl]ethylidene}hydroxylamine

• ChemBase ID: 798334
• Molecular Formular: C11H9Cl2N3O
• Molecular Mass: 270.11466
• Monoisotopic Mass: 269.01226728
• SMILES: C(/C(=N\O)/c1c(cc(cc1)Cl)n1cncc1)Cl
• Canonical SMILES: O/N=C(/c1ccc(cc1n1cncc1)Cl)\CCl
• InChI: InChI=1S/C11H9Cl2N3O/c12-6-10(15-17)9-2-1-8(13)5-11(9)16-4-3-14-7-16/h1-5,7,17H,6H2/b15-10+
• InChIKey: FNTVBHSODAKYQB-XNTDXEJSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N-{2-chloro-1-[4-chloro-2-(1H-imidazol-1-yl)phenyl]ethylidene}hydroxylamine
• IUPAC Traditional name: (Z)-N-{2-chloro-1-[4-chloro-2-(imidazol-1-yl)phenyl]ethylidene}hydroxylamine
• Synonyms: (z)-2'-(1h-imidazole-1-yl)-2,4-dichloroacetophenone oxime

Database IDs

• CAS Number: 64211-06-9

CALCULATED PROPERTIES

• Acid pKa: 5.795186
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8362589
• LogD (pH = 7.4): 0.98642284
• Log P: 1.7755846
• Molar Refractivity: 77.7889 cm^3
• Polarizability: 26.233871 Å^3
• Polar Surface Area: 50.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%