benzenecarbonimidoyl cyanide

• ChemBase ID: 84237
• Molecular Formular: C8H6N2O
• Molecular Mass: 146.14604
• Monoisotopic Mass: 146.04801282
• SMILES: N#C/C(=N/O)/c1ccccc1
• Canonical SMILES: O/N=C(\c1ccccc1)/C#N
• InChI: InChI=1S/C8H6N2O/c9-6-8(10-11)7-4-2-1-3-5-7/h1-5,11H
• InChIKey: MJCQFBKIFDVTTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzenecarbonimidoyl cyanide; (E)-benzene-1-carbonimidoyl cyanide
• IUPAC Traditional name: phoxim
• Synonyms: N-hydroxybenzenecarboximidoyl cyanide; N-Hydroxybenzimidoyl cyanide

Database IDs

• CAS Number: 825-52-5
• MDL Number: MFCD00035803
• PubChem SID: 162071353
• PubChem CID: 5709518

CALCULATED PROPERTIES

• Acid pKa: 7.2923155
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7176585
• LogD (pH = 7.4): 1.3687112
• Log P: 1.7245828
• Molar Refractivity: 41.0567 cm^3
• Polarizability: 15.253093 Å^3
• Polar Surface Area: 56.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%