N'-hydroxy-2-(N-hydroxyimino)-2-phenylethanimidamide

• ChemBase ID: 300272
• Molecular Formular: C8H9N3O2
• Molecular Mass: 179.17596
• Monoisotopic Mass: 179.06947654
• SMILES: O/N=C(/C(=N/O)/N)\c1ccccc1
• Canonical SMILES: O/N=C(/C(=N/O)/N)\c1ccccc1
• InChI: InChI=1S/C8H9N3O2/c9-8(11-13)7(10-12)6-4-2-1-3-5-6/h1-5,12-13H,(H2,9,11)
• InChIKey: CEKSRLRNZDOOPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-hydroxy-2-(N-hydroxyimino)-2-phenylethanimidamide
• IUPAC Traditional name: N'-hydroxy-2-(N-hydroxyimino)-2-phenylethanimidamide
• Synonyms: 2-Hydroxyimino-2-phenylacetamidoxime

Database IDs

• MDL Number: MFCD22989361

CALCULATED PROPERTIES

• Acid pKa: 7.799945
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.75739473
• LogD (pH = 7.4): 0.61483943
• Log P: 0.7596711
• Molar Refractivity: 47.8434 cm^3
• Polarizability: 17.99328 Å^3
• Polar Surface Area: 91.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%