3-chloro-N-hydroxybenzene-1-carboximidamide

• ChemBase ID: 796526
• Molecular Formular: C7H7ClN2O
• Molecular Mass: 170.59628
• Monoisotopic Mass: 170.02469053
• SMILES: c1(cc(ccc1)Cl)C(=N)NO
• Canonical SMILES: ONC(=N)c1cccc(c1)Cl
• InChI: InChI=1S/C7H7ClN2O/c8-6-3-1-2-5(4-6)7(9)10-11/h1-4,11H,(H2,9,10)
• InChIKey: WYAJMVHDMUWQQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-hydroxybenzene-1-carboximidamide
• IUPAC Traditional name: 3-chloro-N-hydroxybenzenecarboximidamide
• Synonyms: 3-chloro-N-hydroxy-benzaMidine

Database IDs

• CAS Number: 22179-77-7

CALCULATED PROPERTIES

• Acid pKa: 14.856002
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.06113698
• LogD (pH = 7.4): 1.4027442
• Log P: 1.5594106
• Molar Refractivity: 64.7927 cm^3
• Polarizability: 16.536934 Å^3
• Polar Surface Area: 56.11 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%