2-chloro-N-(3,4-dichlorophenyl)acetamide

• ChemBase ID: 26908
• Molecular Formular: C8H6Cl3NO
• Molecular Mass: 238.49834
• Monoisotopic Mass: 236.95149686
• SMILES: c1(cc(NC(=O)CCl)ccc1Cl)Cl
• Canonical SMILES: ClCC(=O)Nc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C8H6Cl3NO/c9-4-8(13)12-5-1-2-6(10)7(11)3-5/h1-3H,4H2,(H,12,13)
• InChIKey: UOCOWKGCPPCUMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3,4-dichlorophenyl)acetamide
• IUPAC Traditional name: 2,3,4-trichloroacetanilide
• Synonyms: 2-Chloro-N-(3,4-dichlorophenyl)acetamide; N1-(3,4-Dichlorophenyl)-2-chloroacetamide

Database IDs

• CAS Number: 20149-84-2
• MDL Number: MFCD00032563
• PubChem SID: 160990215
• PubChem CID: 234744

CALCULATED PROPERTIES

• Acid pKa: 13.209241
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9563894
• LogD (pH = 7.4): 2.9563887
• Log P: 2.9563894
• Molar Refractivity: 55.2838 cm^3
• Polarizability: 20.942495 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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