2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide

• ChemBase ID: 26930
• Molecular Formular: C9H6Cl2F3NO
• Molecular Mass: 272.0512496
• Monoisotopic Mass: 270.97785384
• SMILES: C(c1cc(NC(=O)CCl)c(cc1)Cl)(F)(F)F
• Canonical SMILES: ClCC(=O)Nc1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C9H6Cl2F3NO/c10-4-8(16)15-7-3-5(9(12,13)14)1-2-6(7)11/h1-3H,4H2,(H,15,16)
• InChIKey: YJUFYUGDUFBEDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
• Synonyms: 2-Chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]-acetamide; 2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide; 2-Chloro-N-(2-chloro-5-trifluoromethyl-phenyl)-acetamide; N1-[2-chloro-5-(trifluoromethyl)phenyl]-2-chloroacetamide

Database IDs

• CAS Number: 328-26-7
• MDL Number: MFCD00077472
• PubChem SID: 160990237
• PubChem CID: 295967

CALCULATED PROPERTIES

• Acid pKa: 12.083485
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2301931
• LogD (pH = 7.4): 3.2301846
• Log P: 3.2301931
• Molar Refractivity: 56.4527 cm^3
• Polarizability: 20.396927 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 73°C
• Hydrophobicity(logP): 3.061

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%