(E)-N'-hydroxy-4-phenylbenzene-1-carboximidamide

• ChemBase ID: 298491
• Molecular Formular: C13H12N2O
• Molecular Mass: 212.24718
• Monoisotopic Mass: 212.09496301
• SMILES: c1ccc(cc1)c1ccc(cc1)/C(=N\O)/N
• Canonical SMILES: O/N=C(\c1ccc(cc1)c1ccccc1)/N
• InChI: InChI=1S/C13H12N2O/c14-13(15-16)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,16H,(H2,14,15)
• InChIKey: WVKAHHBQPICMQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N'-hydroxy-4-phenylbenzene-1-carboximidamide
• IUPAC Traditional name: (E)-N'-hydroxy-4-phenylbenzene-1-carboximidamide
• Synonyms: Biphenyl-4-carboxamidoxime; 联苯-4-甲胺肟

Database IDs

• MDL Number: MFCD07776383
• PubChem SID: 180684022
• PubChem CID: 6167548

CALCULATED PROPERTIES

• Acid pKa: 10.136561
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4175532
• LogD (pH = 7.4): 2.5350795
• Log P: 2.5377579
• Molar Refractivity: 64.2164 cm^3
• Polarizability: 25.715742 Å^3
• Polar Surface Area: 58.61 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
• 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%