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

• ChemBase ID: 26905
• Molecular Formular: C8H6Cl3NO
• Molecular Mass: 238.49834
• Monoisotopic Mass: 236.95149686
• SMILES: N(c1c(cc(cc1)Cl)Cl)C(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C8H6Cl3NO/c9-4-8(13)12-7-2-1-5(10)3-6(7)11/h1-3H,4H2,(H,12,13)
• InChIKey: KRUAPYSYOURFRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2,4-dichlorophenyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(2,4-dichlorophenyl)acetamide
• Synonyms: 2-Chloro-N-(2,4-dichlorophenyl)acetamide; N-(Chloroacetyl)-2,4-dichloroaniline

Database IDs

• CAS Number: 6974-56-7
• MDL Number: MFCD00018888
• PubChem SID: 160990212
• PubChem CID: 225998

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 2.9563892
• LogD (pH = 7.4): 2.9563828
• Log P: 2.9563894
• Molar Refractivity: 55.2838 cm^3
• Polarizability: 20.92725 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 12.192843
• H Acceptors: 1

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 2.698

Safety Information

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

Product Information

• Purity: >95%; 95%