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

• ChemBase ID: 6616
• Molecular Formular: C9H7F3N2O4
• Molecular Mass: 264.1580896
• Monoisotopic Mass: 264.03579137
• SMILES: c1c(cc(c(c1)NC(=O)C)[N+](=O)[O-])OC(F)(F)F
• Canonical SMILES: CC(=O)Nc1ccc(cc1[N+](=O)[O-])OC(F)(F)F
• InChI: InChI=1S/C9H7F3N2O4/c1-5(15)13-7-3-2-6(18-9(10,11)12)4-8(7)14(16)17/h2-4H,1H3,(H,13,15)
• InChIKey: UCLBQTSVYJDQRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-nitro-4-(trifluoromethoxy)phenyl]acetamide
• IUPAC Traditional name: N-[2-nitro-4-(trifluoromethoxy)phenyl]acetamide
• Synonyms: 2-Nitro-4-(trifluoromethoxy)acetanilide; N1-[2-nitro-4-(trifluoromethoxy)phenyl]acetamide; 2'-Nitro-4'-(trifluoromethoxy)acetanilide 98%

Database IDs

• CAS Number: 787-57-5
• MDL Number: MFCD00052324
• PubChem SID: 160969923
• PubChem CID: 2775771

CALCULATED PROPERTIES

• Acid pKa: 11.824385
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5820518
• LogD (pH = 7.4): 2.5820365
• Log P: 2.582052
• Molar Refractivity: 51.316 cm^3
• Polarizability: 19.379608 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94-96°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%; 98%