(Z)-2-chloro-N'-hydroxyethenimidamide

• ChemBase ID: 117699
• Molecular Formular: C2H5ClN2O
• Molecular Mass: 108.5269
• Monoisotopic Mass: 108.00904047
• SMILES: C(=N\O)(\N)/CCl
• Canonical SMILES: N/C(=N\O)/CCl
• InChI: InChI=1S/C2H5ClN2O/c3-1-2(4)5-6/h6H,1H2,(H2,4,5)
• InChIKey: XCARGDPHZYJCMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-2-chloro-N'-hydroxyethenimidamide
• IUPAC Traditional name: (Z)-2-chloro-N'-hydroxyethenimidamide
• Synonyms: (1Z)-2-chloro-N'-hydroxyethanimidamide

Database IDs

• CAS Number: 3272-96-6
• MDL Number: MFCD04118111; MFCD06673460
• PubChem SID: 162102756
• PubChem CID: 6522025

CALCULATED PROPERTIES

• Log P: -0.42629805
• Molar Refractivity: 23.1629 cm^3
• Polarizability: 8.953354 Å^3
• Polar Surface Area: 58.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 9.456638
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.42899725
• LogD (pH = 7.4): -0.43014526

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Partition Coefficient: 0.231
• Hydrophobicity(logP): -0.298

Product Information

• Purity: 95%; 95+%