(E)-N'-hydroxybenzene-1-carboximidamide

• ChemBase ID: 32159
• Molecular Formular: C7H8N2O
• Molecular Mass: 136.15122
• Monoisotopic Mass: 136.06366289
• SMILES: C(=N\O)(\c1ccccc1)/N
• Canonical SMILES: O/N=C(\c1ccccc1)/N
• InChI: InChI=1S/C7H8N2O/c8-7(9-10)6-4-2-1-3-5-6/h1-5,10H,(H2,8,9)
• InChIKey: MXOQNVMDKHLYCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N'-hydroxybenzene-1-carboximidamide
• IUPAC Traditional name: (E)-N'-hydroxybenzene-1-carboximidamide
• Synonyms: N'-Hydroxybenzenecarboximidamide; N-Hydroxybenzenecarboximidamide; Benzamidoxime; 苯脒肟

Database IDs

• CAS Number: 613-92-3
• EC Number: 210-361-8
• MDL Number: MFCD00474011; MFCD00031485
• PubChem SID: 160995466
• PubChem CID: 5354579

CALCULATED PROPERTIES

• Acid pKa: 9.960212
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7575198
• LogD (pH = 7.4): 0.88714653
• Log P: 0.89053255
• Molar Refractivity: 39.0802 cm^3
• Polarizability: 14.707291 Å^3
• Polar Surface Area: 58.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72-76°C; 74 - 76 °C; 77°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P280H-P305+P351+P338

Product Information

• Purity: >95%; 95%; 97%