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

• ChemBase ID: 260707
• Molecular Formular: C10H11Cl2NO2
• Molecular Mass: 248.10584
• Monoisotopic Mass: 247.01668396
• SMILES: C(=O)(NCCOc1cc(Cl)ccc1)CCl
• Canonical SMILES: ClCC(=O)NCCOc1cccc(c1)Cl
• InChI: InChI=1S/C10H11Cl2NO2/c11-7-10(14)13-4-5-15-9-3-1-2-8(12)6-9/h1-3,6H,4-5,7H2,(H,13,14)
• InChIKey: OPUOAGROQJLIAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16325293
• PubChem SID: 164316617
• PubChem CID: 50988914

CALCULATED PROPERTIES

• Acid pKa: 12.03158
• 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: 23.355934 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.618

Product Information

• Purity: 95%