(Z)-4-chloro-N'-hydroxybenzene-1-carboximidamide

• ChemBase ID: 39676
• Molecular Formular: C7H7ClN2O
• Molecular Mass: 170.59628
• Monoisotopic Mass: 170.02469053
• SMILES: C(=N\O)(/c1ccc(cc1)Cl)\N
• Canonical SMILES: O/N=C(/c1ccc(cc1)Cl)\N
• InChI: InChI=1S/C7H7ClN2O/c8-6-3-1-5(2-4-6)7(9)10-11/h1-4,11H,(H2,9,10)
• InChIKey: QBGONPQFBDUVPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-4-chloro-N'-hydroxybenzene-1-carboximidamide; 4-chloro-N'-hydroxybenzene-1-carboximidamide
• IUPAC Traditional name: (Z)-4-chloro-N'-hydroxybenzene-1-carboximidamide; 4-chloro-N'-hydroxybenzenecarboximidamide
• Synonyms: 4-Chloro-N'-hydroxybenzenecarboximidamide

Database IDs

• CAS Number: 5033-28-3
• MDL Number: MFCD00029674
• PubChem SID: 161002983
• PubChem CID: 9561067

CALCULATED PROPERTIES

• Acid pKa: 8.953558
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3966686
• LogD (pH = 7.4): 1.4795725
• Log P: 1.4945773
• Molar Refractivity: 43.885 cm^3
• Polarizability: 16.606531 Å^3
• Polar Surface Area: 58.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 118 °C; 114-118°C
• Partition Coefficient: 2.057

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%