(Z)-N'-hydroxybenzene-1-carboximidamide hydrochloride

• ChemBase ID: 54298
• Molecular Formular: C7H9ClN2O
• Molecular Mass: 172.61216
• Monoisotopic Mass: 172.0403406
• SMILES: c1cccc(c1)/C(=N/O)/N.Cl
• Canonical SMILES: O/N=C(/c1ccccc1)\N.Cl
• InChI: InChI=1S/C7H8N2O.ClH/c8-7(9-10)6-4-2-1-3-5-6;/h1-5,10H,(H2,8,9);1H
• InChIKey: CVOJDESLSXPMSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-hydroxybenzene-1-carboximidamide hydrochloride; N'-hydroxybenzenecarboximidamide hydrochloride
• IUPAC Traditional name: (Z)-N'-hydroxybenzene-1-carboximidamide hydrochloride; N'-hydroxybenzenecarboximidamide hydrochloride
• Synonyms: Phenylamidoxime hydrochloride; N'-Hydroxybenzenecarboximidamide hydrochloride; Benzamidoxime hydrochloride

Database IDs

• CAS Number: 613-92-3
• MDL Number: MFCD06656049
• PubChem SID: 162059061
• PubChem CID: 19799316

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

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%