2-chloro-N-[5-chloro-2-(4-methylphenoxy)phenyl]acetamide

• ChemBase ID: 252368
• Molecular Formular: C15H13Cl2NO2
• Molecular Mass: 310.17522
• Monoisotopic Mass: 309.03233402
• SMILES: c1(NC(=O)CCl)c(Oc2ccc(cc2)C)ccc(c1)Cl
• Canonical SMILES: ClCC(=O)Nc1cc(Cl)ccc1Oc1ccc(cc1)C
• InChI: InChI=1S/C15H13Cl2NO2/c1-10-2-5-12(6-3-10)20-14-7-4-11(17)8-13(14)18-15(19)9-16/h2-8H,9H2,1H3,(H,18,19)
• InChIKey: KTSMGEJJLIUPSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[5-chloro-2-(4-methylphenoxy)phenyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[5-chloro-2-(4-methylphenoxy)phenyl]acetamide
• Synonyms: 2-chloro-N-[5-chloro-2-(4-methylphenoxy)phenyl]acetamide

Database IDs

• MDL Number: MFCD11505351
• PubChem SID: 164308278
• PubChem CID: 39869333

CALCULATED PROPERTIES

• Acid pKa: 11.730304
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.366053
• LogD (pH = 7.4): 4.366034
• Log P: 4.366053
• Molar Refractivity: 81.761 cm^3
• Polarizability: 31.007277 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 4.752

Product Information

• Purity: 95%