(Z)-N'-hydroxy-2-phenoxyethenimidamide

• ChemBase ID: 101976
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: C(=N\O)(/COc1ccccc1)\N
• Canonical SMILES: O/N=C(/COc1ccccc1)\N
• InChI: InChI=1S/C8H10N2O2/c9-8(10-11)6-12-7-4-2-1-3-5-7/h1-5,11H,6H2,(H2,9,10)
• InChIKey: BIIYCNCZOGOUJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-hydroxy-2-phenoxyethenimidamide; N'-hydroxy-2-phenoxyethanimidamide
• IUPAC Traditional name: (Z)-N'-hydroxy-2-phenoxyethenimidamide; N'-hydroxy-2-phenoxyethanimidamide
• Synonyms: N'-hydroxy-2-phenoxyethanimidamide; (Z)-N'-hydroxy-2-phenoxyacetimidamide

Database IDs

• CAS Number: 90007-06-0
• MDL Number: MFCD02090467
• PubChem SID: 162088731
• PubChem CID: 9580876

CALCULATED PROPERTIES

• Acid pKa: 9.462591
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5188981
• LogD (pH = 7.4): 0.5484844
• Log P: 0.5532617
• Molar Refractivity: 44.3718 cm^3
• Polarizability: 17.252787 Å^3
• Polar Surface Area: 67.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Hydrophobicity(logP): 1.034

Product Information

• Purity: 95%; 97%