2-(N-hydroxyimino)-N-[4-(trifluoromethoxy)phenyl]acetamide

• ChemBase ID: 97894
• Molecular Formular: C9H7F3N2O3
• Molecular Mass: 248.1586896
• Monoisotopic Mass: 248.04087675
• SMILES: O(c1ccc(cc1)NC(=O)/C=N/O)C(F)(F)F
• Canonical SMILES: O/N=C/C(=O)Nc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C9H7F3N2O3/c10-9(11,12)17-7-3-1-6(2-4-7)14-8(15)5-13-16/h1-5,16H,(H,14,15)
• InChIKey: FCMKVCIOAJDYFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(N-hydroxyimino)-N-[4-(trifluoromethoxy)phenyl]acetamide
• IUPAC Traditional name: 2-(N-hydroxyimino)-N-[4-(trifluoromethoxy)phenyl]acetamide
• Synonyms: 2-Isonitroso-4'-(trifluoromethoxy)acetanilide 97%

Database IDs

• CAS Number: 175205-25-1
• MDL Number: MFCD00052990
• PubChem SID: 162084398
• PubChem CID: 9582122

CALCULATED PROPERTIES

• Acid pKa: 5.5405436
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4616451
• LogD (pH = 7.4): 0.99111974
• Log P: 2.7412183
• Molar Refractivity: 48.6693 cm^3
• Polarizability: 18.790949 Å^3
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148-152°C

Safety Information

• Storage Warning: Irritant