(2E)-N-(4-fluoro-2-methylphenyl)-2-(N-hydroxyimino)acetamide

• ChemBase ID: 265467
• Molecular Formular: C9H9FN2O2
• Molecular Mass: 196.1783632
• Monoisotopic Mass: 196.06480576
• SMILES: N(C(=O)/C=N/O)c1c(cc(cc1)F)C
• Canonical SMILES: O/N=C/C(=O)Nc1ccc(cc1C)F
• InChI: InChI=1S/C9H9FN2O2/c1-6-4-7(10)2-3-8(6)12-9(13)5-11-14/h2-5,14H,1H3,(H,12,13)/b11-5+
• InChIKey: YCKUALHNSOMJPK-VZUCSPMQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-(4-fluoro-2-methylphenyl)-2-(N-hydroxyimino)acetamide
• IUPAC Traditional name: (2E)-N-(4-fluoro-2-methylphenyl)-2-(N-hydroxyimino)acetamide
• Synonyms: N-(4-fluoro-2-methylphenyl)-2-(N-hydroxyimino)acetamide

Database IDs

• MDL Number: MFCD15209547
• PubChem SID: 164321377
• PubChem CID: 47002411

CALCULATED PROPERTIES

• Acid pKa: 5.445655
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6392356
• LogD (pH = 7.4): 0.14645655
• Log P: 1.9662299
• Molar Refractivity: 50.8566 cm^3
• Polarizability: 18.148214 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 1.237

Product Information

• Purity: 95%