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

• ChemBase ID: 229282
• Molecular Formular: C9H6ClF3N2O3
• Molecular Mass: 282.6037496
• Monoisotopic Mass: 282.0019044
• SMILES: c1(C(F)(F)F)c(NC(=O)CCl)ccc([N+](=O)[O-])c1
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1C(F)(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C9H6ClF3N2O3/c10-4-8(16)14-7-2-1-5(15(17)18)3-6(7)9(11,12)13/h1-3H,4H2,(H,14,16)
• InChIKey: AJSQUIGHPDQHLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
• Synonyms: 2-Chloro-N-(4-nitro-2-trifluoromethyl-phenyl)-acetamide

Database IDs

• MDL Number: MFCD03147373
• PubChem SID: 164285192
• PubChem CID: 5198300

CALCULATED PROPERTIES

• Acid pKa: 11.885252
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5661325
• LogD (pH = 7.4): 2.5661192
• Log P: 2.5661325
• Molar Refractivity: 58.9726 cm^3
• Polarizability: 20.542904 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 185°C
• Hydrophobicity(logP): 1.66

Product Information

• Purity: 95%