(Z)-2-chloro-N'-hydroxybenzene-1-carboximidamide

• ChemBase ID: 45267
• Molecular Formular: C7H7ClN2O
• Molecular Mass: 170.59628
• Monoisotopic Mass: 170.02469053
• SMILES: c1(/C(=N/O)/N)c(Cl)cccc1
• Canonical SMILES: O/N=C(/c1ccccc1Cl)\N
• InChI: InChI=1S/C7H7ClN2O/c8-6-4-2-1-3-5(6)7(9)10-11/h1-4,11H,(H2,9,10)
• InChIKey: QTFXBVGIXZOOAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-2-chloro-N'-hydroxybenzene-1-carboximidamide
• IUPAC Traditional name: (Z)-2-chloro-N'-hydroxybenzene-1-carboximidamide
• Synonyms: 2-Chloro-N'-hydroxybenzenecarboximidamide; 2-Chloro-N-hydroxy-benzamidine

Database IDs

• CAS Number: 56935-60-5; 29568-74-9
• MDL Number: MFCD00859262
• PubChem SID: 162050030
• PubChem CID: 9634122

CALCULATED PROPERTIES

• Acid pKa: 9.115478
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4850448
• LogD (pH = 7.4): 1.4861127
• Log P: 1.4945773
• Molar Refractivity: 43.885 cm^3
• Polarizability: 16.618067 Å^3
• Polar Surface Area: 58.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Partition Coefficient: 2.055
• Hydrophobicity(logP): 1.737

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%