(E)-N',2-dihydroxy-2-phenylethenimidamide

• ChemBase ID: 300095
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: c1ccc(cc1)C(/C(=N\O)/N)O
• Canonical SMILES: OC(/C(=N\O)/N)c1ccccc1
• InChI: InChI=1S/C8H10N2O2/c9-8(10-12)7(11)6-4-2-1-3-5-6/h1-5,7,11-12H,(H2,9,10)
• InChIKey: GXYVISXLFBQBKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N',2-dihydroxy-2-phenylethenimidamide
• IUPAC Traditional name: (E)-N',2-dihydroxy-2-phenylethenimidamide
• Synonyms: N,alpha-Dihydroxybenzeneethanimidamide; Mandelamidoxime

Database IDs

• CAS Number: 24440-15-1
• MDL Number: MFCD00194542

CALCULATED PROPERTIES

• Acid pKa: 9.034951
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.14249003
• LogD (pH = 7.4): 0.14488173
• Log P: 0.15553948
• Molar Refractivity: 44.4698 cm^3
• Polarizability: 17.19115 Å^3
• Polar Surface Area: 78.84 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-P501

Product Information

• Purity: 97%