N-[4-bromo-2-nitro-5-(trifluoromethyl)phenyl]acetamide

• ChemBase ID: 50726
• Molecular Formular: C9H6BrF3N2O3
• Molecular Mass: 327.0547496
• Monoisotopic Mass: 325.95138872
• SMILES: c1([N+](=O)[O-])c(cc(C(F)(F)F)c(c1)Br)NC(=O)C
• Canonical SMILES: CC(=O)Nc1cc(c(cc1[N+](=O)[O-])Br)C(F)(F)F
• InChI: InChI=1S/C9H6BrF3N2O3/c1-4(16)14-7-2-5(9(11,12)13)6(10)3-8(7)15(17)18/h2-3H,1H3,(H,14,16)
• InChIKey: RWLYLAWSMVHCEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-bromo-2-nitro-5-(trifluoromethyl)phenyl]acetamide
• IUPAC Traditional name: N-[4-bromo-2-nitro-5-(trifluoromethyl)phenyl]acetamide
• Synonyms: N-[4-bromo-2-nitro-5-(trifluoromethyl)phenyl]acetamide; N-[4-Bromo-2-nitro-5-(trifluoromethyl)phenyl]-acetamide; N-(4-BROMO-5-(TRIFLUOROMETHYL)-2-NITROPHENYL)ACETAMIDE

Database IDs

• CAS Number: 157554-76-2
• MDL Number: MFCD09263995
• PubChem SID: 162055489
• PubChem CID: 11709640

CALCULATED PROPERTIES

• Acid pKa: 11.034813
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7975402
• LogD (pH = 7.4): 2.7974458
• Log P: 2.7975414
• Molar Refractivity: 60.838 cm^3
• Polarizability: 21.76785 Å^3
• Polar Surface Area: 72.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%