2,3-dichloro-N'-hydroxybenzene-1-carboximidamide

• ChemBase ID: 73972
• Molecular Formular: C7H6Cl2N2O
• Molecular Mass: 205.04134
• Monoisotopic Mass: 203.98571818
• SMILES: Clc1c(cccc1Cl)/C(=N/O)/N
• Canonical SMILES: N/C(=N\O)/c1cccc(c1Cl)Cl
• InChI: InChI=1S/C7H6Cl2N2O/c8-5-3-1-2-4(6(5)9)7(10)11-12/h1-3,12H,(H2,10,11)
• InChIKey: OPOPCNCEDLBYPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dichloro-N'-hydroxybenzene-1-carboximidamide; (Z)-2,3-dichloro-N'-hydroxybenzene-1-carboximidamide
• IUPAC Traditional name: 2,3-dichloro-N'-hydroxybenzenecarboximidamide; (Z)-2,3-dichloro-N'-hydroxybenzene-1-carboximidamide
• Synonyms: 2,3-Dichlorobenzamidoxime; 2,3-dichloro-N'-hydroxybenzenecarboximidamide

Database IDs

• CAS Number: 261761-55-1
• MDL Number: MFCD01567248
• PubChem SID: 162038891
• PubChem CID: 9580371

CALCULATED PROPERTIES

• Acid pKa: 9.090647
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.093935
• LogD (pH = 7.4): 2.089786
• Log P: 2.0986218
• Molar Refractivity: 48.6898 cm^3
• Polarizability: 18.58433 Å^3
• Polar Surface Area: 58.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141-144°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%