(E)-2-(2,4-dichlorophenoxy)-N'-hydroxyethenimidamide

• ChemBase ID: 262039
• Molecular Formular: C8H8Cl2N2O2
• Molecular Mass: 235.06732
• Monoisotopic Mass: 233.99628287
• SMILES: C(=N\O)(\COc1c(cc(cc1)Cl)Cl)/N
• Canonical SMILES: O/N=C(\COc1ccc(cc1Cl)Cl)/N
• InChI: InChI=1S/C8H8Cl2N2O2/c9-5-1-2-7(6(10)3-5)14-4-8(11)12-13/h1-3,13H,4H2,(H2,11,12)
• InChIKey: BTOTVAISQCMDLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-2-(2,4-dichlorophenoxy)-N'-hydroxyethenimidamide
• IUPAC Traditional name: (E)-2-(2,4-dichlorophenoxy)-N'-hydroxyethenimidamide
• Synonyms: 2-(2,4-dichlorophenoxy)-N'-hydroxyethanimidamide

Database IDs

• MDL Number: MFCD00207927
• PubChem SID: 164317949
• PubChem CID: 5702802

CALCULATED PROPERTIES

• Acid pKa: 8.1980915
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7157385
• LogD (pH = 7.4): 1.6844126
• Log P: 1.7613511
• Molar Refractivity: 53.9814 cm^3
• Polarizability: 21.131227 Å^3
• Polar Surface Area: 67.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 144°C
• Hydrophobicity(logP): 2.419

Product Information

• Purity: 95%