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

• ChemBase ID: 27032
• Molecular Formular: C9H9Cl2NO
• Molecular Mass: 218.07986
• Monoisotopic Mass: 217.00611927
• SMILES: N(c1c(cc(cc1)C)Cl)C(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1Cl)C
• InChI: InChI=1S/C9H9Cl2NO/c1-6-2-3-8(7(11)4-6)12-9(13)5-10/h2-4H,5H2,1H3,(H,12,13)
• InChIKey: KXMOYTJTIBDNBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03147357
• PubChem SID: 160990339
• PubChem CID: 2404823

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.865766
• LogD (pH = 7.4): 2.8657618
• Log P: 2.865766
• Molar Refractivity: 55.5202 cm^3
• Polarizability: 20.729067 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 12.385594

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 2.394

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%