(Z)-2-(3,4-dichlorophenoxy)-N'-hydroxyethenimidamide

• ChemBase ID: 40131
• Molecular Formular: C8H8Cl2N2O2
• Molecular Mass: 235.06732
• Monoisotopic Mass: 233.99628287
• SMILES: C(=N\O)(/COc1cc(c(cc1)Cl)Cl)\N
• Canonical SMILES: O/N=C(/COc1ccc(c(c1)Cl)Cl)\N
• InChI: InChI=1S/C8H8Cl2N2O2/c9-6-2-1-5(3-7(6)10)14-4-8(11)12-13/h1-3,13H,4H2,(H2,11,12)
• InChIKey: LOYVQMVWXPXOIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-2-(3,4-dichlorophenoxy)-N'-hydroxyethenimidamide
• IUPAC Traditional name: (Z)-2-(3,4-dichlorophenoxy)-N'-hydroxyethenimidamide
• Synonyms: 2-(3,4-Dichlorophenoxy)-N'-hydroxyethanimidamide

Database IDs

• MDL Number: MFCD02090468
• PubChem SID: 162044894
• PubChem CID: 9581587

CALCULATED PROPERTIES

• Acid pKa: 8.172086
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7592171
• LogD (pH = 7.4): 1.6934959
• Log P: 1.7613511
• Molar Refractivity: 53.9814 cm^3
• Polarizability: 21.14113 Å^3
• Polar Surface Area: 67.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135 °C; 133-135°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%