(2E)-2-(N-hydroxyimino)-N-(2-methylphenyl)acetamide

• ChemBase ID: 59161
• Molecular Formular: C9H10N2O2
• Molecular Mass: 178.1879
• Monoisotopic Mass: 178.07422757
• SMILES: C(=O)(Nc1c(C)cccc1)/C=N/O
• Canonical SMILES: O/N=C/C(=O)Nc1ccccc1C
• InChI: InChI=1S/C9H10N2O2/c1-7-4-2-3-5-8(7)11-9(12)6-10-13/h2-6,13H,1H3,(H,11,12)/b10-6+
• InChIKey: XLFBDBCQQNVKHU-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-(N-hydroxyimino)-N-(2-methylphenyl)acetamide
• IUPAC Traditional name: (2E)-2-(N-hydroxyimino)-N-(2-methylphenyl)acetamide
• Synonyms: (2E)-2-(Hydroxyimino)-N-(2-methylphenyl)acetamide; 2-Hydroxyimino-N-o-tolyl-acetamide

Database IDs

• CAS Number: 1132-03-2
• MDL Number: MFCD00136335
• PubChem SID: 162063924
• PubChem CID: 6871299

CALCULATED PROPERTIES

• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 6.168561
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.739513
• LogD (pH = 7.4): 0.59735537
• Log P: 1.823528
• Molar Refractivity: 50.6402 cm^3
• Polarizability: 18.40318 Å^3

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 1.094

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%