2-(2,4-dichlorophenoxy)-N'-hydroxyethanimidamide

• ChemBase ID: 73990
• Molecular Formular: C8H8Cl2N2O2
• Molecular Mass: 235.06732
• Monoisotopic Mass: 233.99628287
• SMILES: Clc1cc(c(cc1)OC/C(=N/O)/N)Cl
• 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: 2-(2,4-dichlorophenoxy)-N'-hydroxyethanimidamide
• IUPAC Traditional name: 2-(2,4-dichlorophenoxy)-N'-hydroxyethanimidamide
• Synonyms: 2-(2,4-Dichlorophenoxy)-N'-hydroxyacetamidine; 2,4-Dichlorophenoxyacetamidoxime

Database IDs

• CAS Number: 79295-15-1
• MDL Number: MFCD02090614
• PubChem SID: 162038909
• PubChem CID: 9580372

CALCULATED PROPERTIES

• Acid pKa: 8.177024
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7592357
• LogD (pH = 7.4): 1.6942079
• 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

Safety Information

• Storage Warning: Irritant