(Z)-3-chloro-N'-hydroxybenzene-1-carboximidamide

• ChemBase ID: 53925
• Molecular Formular: C7H7ClN2O
• Molecular Mass: 170.59628
• Monoisotopic Mass: 170.02469053
• SMILES: c1(cccc(c1)Cl)/C(=N/O)/N
• Canonical SMILES: O/N=C(/c1cccc(c1)Cl)\N
• 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: (Z)-3-chloro-N'-hydroxybenzene-1-carboximidamide; 3-chloro-N'-hydroxybenzene-1-carboximidamide
• IUPAC Traditional name: (Z)-3-chloro-N'-hydroxybenzene-1-carboximidamide; 3-chloro-N'-hydroxybenzenecarboximidamide
• Synonyms: 3-Chlorobenzamidoxime; 3-Chloro-N'-hydroxybenzenecarboximidamide; 3-chloro-N'-hydroxybenzene-1-carboximidamide; 3-Chloro-N'-hydroxybenzenecarboximidamide; 3-Chlorobenzamidoxime 97%

Database IDs

• CAS Number: 22179-77-7
• MDL Number: MFCD06200898
• PubChem SID: 162058688
• PubChem CID: 9582834

CALCULATED PROPERTIES

• Acid pKa: 9.544543
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4382923
• LogD (pH = 7.4): 1.4904888
• Log P: 1.4945773
• Molar Refractivity: 43.885 cm^3
• Polarizability: 16.605734 Å^3
• Polar Surface Area: 58.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114.5-117°C; 15 - 17°C
• Partition Coefficient: 2.094
• Hydrophobicity(logP): 1.737

Safety Information

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

Product Information

• Purity: 95%; 95+%; 97%