2-(2,4-dichloro-6-methylphenoxy)acetamide

• ChemBase ID: 57971
• Molecular Formular: C9H9Cl2NO2
• Molecular Mass: 234.07926
• Monoisotopic Mass: 233.00103389
• SMILES: c1c(cc(c(c1C)OCC(=O)N)Cl)Cl
• Canonical SMILES: NC(=O)COc1c(C)cc(cc1Cl)Cl
• InChI: InChI=1S/C9H9Cl2NO2/c1-5-2-6(10)3-7(11)9(5)14-4-8(12)13/h2-3H,4H2,1H3,(H2,12,13)
• InChIKey: CQMQNBWKQHNWPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dichloro-6-methylphenoxy)acetamide
• IUPAC Traditional name: 2-(2,4-dichloro-6-methylphenoxy)acetamide
• Synonyms: 2-(2,4-Dichloro-6-methylphenoxy)acetamide

Database IDs

• MDL Number: MFCD13187467
• PubChem SID: 162062734
• PubChem CID: 302717

CALCULATED PROPERTIES

• Polarizability: 21.519289 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.679739
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.208126
• LogD (pH = 7.4): 2.2081263
• Log P: 2.208126
• Molar Refractivity: 55.0788 cm^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false