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

• ChemBase ID: 251654
• Molecular Formular: C10H11Cl2NO2
• Molecular Mass: 248.10584
• Monoisotopic Mass: 247.01668396
• SMILES: C(=O)(NCCOc1ccc(Cl)cc1)CCl
• Canonical SMILES: ClCC(=O)NCCOc1ccc(cc1)Cl
• InChI: InChI=1S/C10H11Cl2NO2/c11-7-10(14)13-5-6-15-9-3-1-8(12)2-4-9/h1-4H,5-7H2,(H,13,14)
• InChIKey: QNUCQOGPLCNZNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 50911-69-8
• MDL Number: MFCD08142391
• PubChem SID: 164307564
• PubChem CID: 5312099

CALCULATED PROPERTIES

• Acid pKa: 12.030247
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9788257
• LogD (pH = 7.4): 1.9788169
• Log P: 1.9788258
• Molar Refractivity: 59.4728 cm^3
• Polarizability: 23.347372 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 308 - 310°C
• Hydrophobicity(logP): 2.618

Product Information

• Purity: 95%