2,2,2-trifluoro-N-(2-hydroxy-4-nitrophenyl)acetamide

• ChemBase ID: 53785
• Molecular Formular: C8H5F3N2O4
• Molecular Mass: 250.1315096
• Monoisotopic Mass: 250.02014131
• SMILES: [N+](=O)(c1cc(c(NC(=O)C(F)(F)F)cc1)O)[O-]
• Canonical SMILES: O=C(C(F)(F)F)Nc1ccc(cc1O)[N+](=O)[O-]
• InChI: InChI=1S/C8H5F3N2O4/c9-8(10,11)7(15)12-5-2-1-4(13(16)17)3-6(5)14/h1-3,14H,(H,12,15)
• InChIKey: UJHHWDGLVGPPDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-N-(2-hydroxy-4-nitrophenyl)acetamide
• IUPAC Traditional name: 2,2,2-trifluoro-N-(2-hydroxy-4-nitrophenyl)acetamide
• Synonyms: 2,2,2-Trifluoro-N-(2-hydroxy-4-nitrophenyl)-acetamide; 2,2,2-trifluoro-N-(2-hydroxy-4-nitrophenyl)acetamide

Database IDs

• CAS Number: 785-27-3
• MDL Number: MFCD00224095
• PubChem SID: 162058548
• PubChem CID: 44724992

CALCULATED PROPERTIES

• Acid pKa: 7.4773726
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9751902
• LogD (pH = 7.4): 1.7185353
• Log P: 1.9797037
• Molar Refractivity: 51.2368 cm^3
• Polarizability: 17.557379 Å^3
• Polar Surface Area: 95.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168 °C; 166-168°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%