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

• ChemBase ID: 54297
• Molecular Formular: C8H10N2O
• Molecular Mass: 150.1778
• Monoisotopic Mass: 150.07931295
• SMILES: N(=C(\N)/Cc1ccccc1)\O
• Canonical SMILES: O/N=C(/Cc1ccccc1)\N
• InChI: InChI=1S/C8H10N2O/c9-8(10-11)6-7-4-2-1-3-5-7/h1-5,11H,6H2,(H2,9,10)
• InChIKey: FVYBAJYRRIYNBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-hydroxy-2-phenylethenimidamide
• IUPAC Traditional name: (Z)-N'-hydroxy-2-phenylethenimidamide
• Synonyms: 2-Phenylacetamidoxime; (1Z)-N'-hydroxy-2-phenylethanimidamide; N'-hydroxy-2-phenylethanimidamide; (Z)-N'-hydroxy-2-phenylacetimidamide

Database IDs

• CAS Number: 19227-11-3
• MDL Number: MFCD00019953
• PubChem SID: 162059060
• PubChem CID: 9566465

CALCULATED PROPERTIES

• Acid pKa: 11.617719
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.63641083
• LogD (pH = 7.4): 0.8667335
• Log P: 0.8706979
• Molar Refractivity: 43.1316 cm^3
• Polarizability: 16.561853 Å^3
• Polar Surface Area: 58.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.553

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%