(E)-N-[(2,4-dichloro-1-phenyl-1H-imidazol-5-yl)methylidene]hydroxylamine

• ChemBase ID: 261303
• Molecular Formular: C10H7Cl2N3O
• Molecular Mass: 256.08808
• Monoisotopic Mass: 254.99661722
• SMILES: n1c(n(c(c1Cl)/C=N/O)c1ccccc1)Cl
• Canonical SMILES: O/N=C/c1c(Cl)nc(n1c1ccccc1)Cl
• InChI: InChI=1S/C10H7Cl2N3O/c11-9-8(6-13-16)15(10(12)14-9)7-4-2-1-3-5-7/h1-6,16H/b13-6+
• InChIKey: BGJRRMRFYMAGAC-AWNIVKPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-[(2,4-dichloro-1-phenyl-1H-imidazol-5-yl)methylidene]hydroxylamine
• IUPAC Traditional name: (E)-N-[(2,5-dichloro-3-phenylimidazol-4-yl)methylidene]hydroxylamine
• Synonyms: (E)-N-[(2,4-dichloro-1-phenyl-1H-imidazol-5-yl)methylidene]hydroxylamine

Database IDs

• MDL Number: MFCD12912849
• PubChem SID: 164317213
• PubChem CID: 45791764

CALCULATED PROPERTIES

• Acid pKa: 8.978689
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6500494
• LogD (pH = 7.4): 2.638953
• Log P: 2.6502
• Molar Refractivity: 75.1816 cm^3
• Polarizability: 24.622452 Å^3
• Polar Surface Area: 50.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 3.084

Product Information

• Purity: 95%