N-(2,6-dichloro-4-methoxyphenyl)acetamide

• ChemBase ID: 101950
• Molecular Formular: C9H9Cl2NO2
• Molecular Mass: 234.07926
• Monoisotopic Mass: 233.00103389
• SMILES: c1(c(cc(cc1Cl)OC)Cl)NC(=O)C
• Canonical SMILES: COc1cc(Cl)c(c(c1)Cl)NC(=O)C
• InChI: InChI=1S/C9H9Cl2NO2/c1-5(13)12-9-7(10)3-6(14-2)4-8(9)11/h3-4H,1-2H3,(H,12,13)
• InChIKey: YMDULTGLSDMTFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,6-dichloro-4-methoxyphenyl)acetamide
• IUPAC Traditional name: N-(2,6-dichloro-4-methoxyphenyl)acetamide
• Synonyms: N-(2,6-dichloro-4-methoxyphenyl)acetamide

Database IDs

• CAS Number: 136099-55-3
• MDL Number: MFCD02090177
• PubChem SID: 162089526
• PubChem CID: 2740555

CALCULATED PROPERTIES

• Acid pKa: 12.112769
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2613742
• LogD (pH = 7.4): 2.2613664
• Log P: 2.2613742
• Molar Refractivity: 56.9938 cm^3
• Polarizability: 21.596851 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid
• Melting Point: 179-182°C

Product Information

• Purity: 95%; 95+%