2-chloro-N-[2-(3-chlorophenyl)ethyl]acetamide

• ChemBase ID: 251631
• Molecular Formular: C10H11Cl2NO
• Molecular Mass: 232.10644
• Monoisotopic Mass: 231.02176934
• SMILES: C(=O)(NCCc1cc(Cl)ccc1)CCl
• Canonical SMILES: ClCC(=O)NCCc1cccc(c1)Cl
• InChI: InChI=1S/C10H11Cl2NO/c11-7-10(14)13-5-4-8-2-1-3-9(12)6-8/h1-3,6H,4-5,7H2,(H,13,14)
• InChIKey: TUSYMIGVUIFCMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-(3-chlorophenyl)ethyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[2-(3-chlorophenyl)ethyl]acetamide
• Synonyms: 2-chloro-N-[2-(3-chlorophenyl)ethyl]acetamide

Database IDs

• CAS Number: 34162-15-7
• MDL Number: MFCD01733628
• PubChem SID: 164307541
• PubChem CID: 214756

CALCULATED PROPERTIES

• Acid pKa: 12.322313
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3479104
• LogD (pH = 7.4): 2.3479059
• Log P: 2.3479106
• Molar Refractivity: 58.2882 cm^3
• Polarizability: 22.627523 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.345

Product Information

• Purity: 95%