N-(4-bromo-2-fluoro-5-nitrophenyl)acetamide

• ChemBase ID: 97840
• Molecular Formular: C8H6BrFN2O3
• Molecular Mass: 277.0472432
• Monoisotopic Mass: 275.95458228
• SMILES: [N+](=O)(c1c(cc(c(c1)NC(=O)C)F)Br)[O-]
• Canonical SMILES: CC(=O)Nc1cc([N+](=O)[O-])c(cc1F)Br
• InChI: InChI=1S/C8H6BrFN2O3/c1-4(13)11-7-3-8(12(14)15)5(9)2-6(7)10/h2-3H,1H3,(H,11,13)
• InChIKey: HNCIFIQHBRCORZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-bromo-2-fluoro-5-nitrophenyl)acetamide
• IUPAC Traditional name: 2-F 4-BR 5-NO2 acetanilide
• Synonyms: N-(4-Bromo-2-fluoro-5-nitrophenyl)acetamide; 5-Acetamido-2-bromo-4-fluoronitrobenzene; 4'-Bromo-2'-fluoro-5'-nitroacetanilide

Database IDs

• PubChem SID: 162104989
• PubChem CID: 13563754

CALCULATED PROPERTIES

• Acid pKa: 11.724514
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0623946
• LogD (pH = 7.4): 2.0623753
• Log P: 2.0623949
• Molar Refractivity: 56.0849 cm^3
• Polarizability: 20.04228 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139-140°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive