2-chloro-N-[1-(4-chlorophenyl)ethyl]acetamide

• ChemBase ID: 234894
• Molecular Formular: C10H11Cl2NO
• Molecular Mass: 232.10644
• Monoisotopic Mass: 231.02176934
• SMILES: N(C(=O)CCl)C(c1ccc(cc1)Cl)C
• Canonical SMILES: ClCC(=O)NC(c1ccc(cc1)Cl)C
• InChI: InChI=1S/C10H11Cl2NO/c1-7(13-10(14)6-11)8-2-4-9(12)5-3-8/h2-5,7H,6H2,1H3,(H,13,14)
• InChIKey: LHQVFSANFAUBFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[1-(4-chlorophenyl)ethyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[1-(4-chlorophenyl)ethyl]acetamide
• Synonyms: 2-chloro-N-[1-(4-chlorophenyl)ethyl]acetamide

Database IDs

• CAS Number: 91900-33-3
• MDL Number: MFCD06357430
• PubChem SID: 164290804
• PubChem CID: 3554695

CALCULATED PROPERTIES

• Acid pKa: 11.130637
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4758234
• LogD (pH = 7.4): 2.4757528
• Log P: 2.4758244
• Molar Refractivity: 57.952 cm^3
• Polarizability: 22.624805 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%