2-chloro-N-[1-(2-chlorophenyl)ethyl]acetamide

• ChemBase ID: 235272
• Molecular Formular: C10H11Cl2NO
• Molecular Mass: 232.10644
• Monoisotopic Mass: 231.02176934
• SMILES: c1(C(NC(=O)CCl)C)c(Cl)cccc1
• Canonical SMILES: ClCC(=O)NC(c1ccccc1Cl)C
• InChI: InChI=1S/C10H11Cl2NO/c1-7(13-10(14)6-11)8-4-2-3-5-9(8)12/h2-5,7H,6H2,1H3,(H,13,14)
• InChIKey: KDQQUHDAQIQHCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[1-(2-chlorophenyl)ethyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[1-(2-chlorophenyl)ethyl]acetamide
• Synonyms: 2-chloro-N-[1-(2-chlorophenyl)ethyl]acetamide

Database IDs

• CAS Number: 40023-10-7
• MDL Number: MFCD06357427
• PubChem SID: 164291182
• PubChem CID: 3860989

CALCULATED PROPERTIES

• Acid pKa: 11.039761
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4758232
• LogD (pH = 7.4): 2.4757361
• Log P: 2.4758244
• Molar Refractivity: 57.952 cm^3
• Polarizability: 22.629578 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.585

Product Information

• Purity: 95%