2-chloro-N-[(4-chlorophenyl)methyl]acetamide

• ChemBase ID: 26959
• Molecular Formular: C9H9Cl2NO
• Molecular Mass: 218.07986
• Monoisotopic Mass: 217.00611927
• SMILES: C(=O)(NCc1ccc(Cl)cc1)CCl
• Canonical SMILES: ClCC(=O)NCc1ccc(cc1)Cl
• InChI: InChI=1S/C9H9Cl2NO/c10-5-9(13)12-6-7-1-3-8(11)4-2-7/h1-4H,5-6H2,(H,12,13)
• InChIKey: OGCPMNAEQFAPHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(4-chlorophenyl)methyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[(4-chlorophenyl)methyl]acetamide
• Synonyms: 2-Chloro-N-(4-chlorobenzyl)acetamide; 2-chloro-N-[(4-chlorophenyl)methyl]acetamide

Database IDs

• CAS Number: 99585-88-3
• MDL Number: MFCD00018915
• PubChem SID: 160990266
• PubChem CID: 265741

CALCULATED PROPERTIES

• Acid pKa: 11.988544
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0592492
• LogD (pH = 7.4): 2.0592394
• Log P: 2.0592494
• Molar Refractivity: 53.5332 cm^3
• Polarizability: 20.79654 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C; 115 - 117 °C
• Hydrophobicity(logP): 2.276

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%