2-chloro-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide

• ChemBase ID: 229257
• Molecular Formular: C10H11Cl2NO2
• Molecular Mass: 248.10584
• Monoisotopic Mass: 247.01668396
• SMILES: c1(NC(=O)CCl)c(cc(c(c1)C)Cl)OC
• Canonical SMILES: ClCC(=O)Nc1cc(C)c(cc1OC)Cl
• InChI: InChI=1S/C10H11Cl2NO2/c1-6-3-8(13-10(14)5-11)9(15-2)4-7(6)12/h3-4H,5H2,1-2H3,(H,13,14)
• InChIKey: KEAHQUWUYVSPDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide
• Synonyms: 2-chloro-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide

Database IDs

• CAS Number: 379255-21-7
• MDL Number: MFCD02965566
• PubChem SID: 164285167
• PubChem CID: 2404835

CALCULATED PROPERTIES

• Acid pKa: 11.982099
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7080946
• LogD (pH = 7.4): 2.708084
• Log P: 2.7080948
• Molar Refractivity: 61.9834 cm^3
• Polarizability: 23.270103 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 2.669

Product Information

• Purity: 95%