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

• ChemBase ID: 73986
• Molecular Formular: C9H9Cl2NO
• Molecular Mass: 218.07986
• Monoisotopic Mass: 217.00611927
• SMILES: N(c1c(cc(cc1C)Cl)Cl)C(=O)C
• Canonical SMILES: CC(=O)Nc1c(C)cc(cc1Cl)Cl
• InChI: InChI=1S/C9H9Cl2NO/c1-5-3-7(10)4-8(11)9(5)12-6(2)13/h3-4H,1-2H3,(H,12,13)
• InChIKey: RLYJHSPRTRAQFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-dichloro-6-methylphenyl)acetamide
• IUPAC Traditional name: N-(2,4-dichloro-6-methylphenyl)acetamide
• Synonyms: 2,4-Dichloro-6-methylacetanilide; N1-(2,4-dichloro-6-methylphenyl)acetamide

Database IDs

• CAS Number: 61655-97-8
• MDL Number: MFCD00833408
• PubChem SID: 162038905
• PubChem CID: 297912

CALCULATED PROPERTIES

• Acid pKa: 12.915567
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.932467
• LogD (pH = 7.4): 2.9324656
• Log P: 2.932467
• Molar Refractivity: 55.5718 cm^3
• Polarizability: 20.774355 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174-176°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%