2-chloro-N-[2-(4-chlorophenoxy)ethyl]-N-methylacetamide

• ChemBase ID: 251390
• Molecular Formular: C11H13Cl2NO2
• Molecular Mass: 262.13242
• Monoisotopic Mass: 261.03233402
• SMILES: C(=O)(N(CCOc1ccc(Cl)cc1)C)CCl
• Canonical SMILES: ClCC(=O)N(CCOc1ccc(cc1)Cl)C
• InChI: InChI=1S/C11H13Cl2NO2/c1-14(11(15)8-12)6-7-16-10-4-2-9(13)3-5-10/h2-5H,6-8H2,1H3
• InChIKey: ANGGQLPUJIMCCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-(4-chlorophenoxy)ethyl]-N-methylacetamide
• IUPAC Traditional name: 2-chloro-N-[2-(4-chlorophenoxy)ethyl]-N-methylacetamide
• Synonyms: 2-chloro-N-[2-(4-chlorophenoxy)ethyl]-N-methylacetamide

Database IDs

• MDL Number: MFCD07690516
• PubChem SID: 164307300
• PubChem CID: 7131779

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.202502
• LogD (pH = 7.4): 2.202502
• Log P: 2.202502
• Molar Refractivity: 64.3695 cm^3
• Polarizability: 25.172934 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227 - 230°C
• Hydrophobicity(logP): 3.019

Product Information

• Purity: 95%