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

• ChemBase ID: 58054
• Molecular Formular: C9H9Cl2NO
• Molecular Mass: 218.07986
• Monoisotopic Mass: 217.00611927
• SMILES: N(c1c(cc(cc1)Cl)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1C)Cl
• InChI: InChI=1S/C9H9Cl2NO/c1-6-4-7(11)2-3-8(6)12-9(13)5-10/h2-4H,5H2,1H3,(H,12,13)
• InChIKey: ACXNFUUNASEIHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(4-chloro-2-methylphenyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(4-chloro-2-methylphenyl)acetamide
• Synonyms: 2-Chloro-N-(4-chloro-2-methylphenyl)acetamide; N1-(4-chloro-2-methylphenyl)-2-chloroacetamide

Database IDs

• CAS Number: 62593-77-5
• MDL Number: MFCD00018906
• PubChem SID: 162062817
• PubChem CID: 249708

CALCULATED PROPERTIES

• Acid pKa: 13.565525
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.865766
• LogD (pH = 7.4): 2.8657658
• Log P: 2.865766
• Molar Refractivity: 55.5202 cm^3
• Polarizability: 20.714191 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.594

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%