(2E)-N-(5-chloro-2-methoxyphenyl)-2-(N-hydroxyimino)acetamide

• ChemBase ID: 251275
• Molecular Formular: C9H9ClN2O3
• Molecular Mass: 228.63236
• Monoisotopic Mass: 228.03016984
• SMILES: c1(NC(=O)/C=N/O)cc(ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1NC(=O)/C=N/O)Cl
• InChI: InChI=1S/C9H9ClN2O3/c1-15-8-3-2-6(10)4-7(8)12-9(13)5-11-14/h2-5,14H,1H3,(H,12,13)/b11-5+
• InChIKey: PQBVQTQRUFZFOI-VZUCSPMQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-(5-chloro-2-methoxyphenyl)-2-(N-hydroxyimino)acetamide
• IUPAC Traditional name: (2E)-N-(5-chloro-2-methoxyphenyl)-2-(N-hydroxyimino)acetamide
• Synonyms: (2E)-N-(5-chloro-2-methoxyphenyl)-2-(hydroxyimino)acetamide

Database IDs

• CAS Number: 67303-24-6
• MDL Number: MFCD07330000
• PubChem SID: 164307185
• PubChem CID: 9614798

CALCULATED PROPERTIES

• Acid pKa: 5.1854267
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2740278
• LogD (pH = 7.4): -0.23312587
• Log P: 1.7564801
• Molar Refractivity: 56.867 cm^3
• Polarizability: 21.118698 Å^3
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 185°C
• Hydrophobicity(logP): 1.367

Product Information

• Purity: 95%