2-chloro-N-[(3-chlorophenyl)methyl]acetamide

• ChemBase ID: 234521
• Molecular Formular: C9H9Cl2NO
• Molecular Mass: 218.07986
• Monoisotopic Mass: 217.00611927
• SMILES: C(=O)(NCc1cc(Cl)ccc1)CCl
• Canonical SMILES: ClCC(=O)NCc1cccc(c1)Cl
• InChI: InChI=1S/C9H9Cl2NO/c10-5-9(13)12-6-7-2-1-3-8(11)4-7/h1-4H,5-6H2,(H,12,13)
• InChIKey: FWJMEAXKWGEGLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(3-chlorophenyl)methyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[(3-chlorophenyl)methyl]acetamide
• Synonyms: 2-chloro-N-(3-chlorobenzyl)acetamide

Database IDs

• CAS Number: 99585-87-2
• MDL Number: MFCD04971981
• PubChem SID: 164290431
• PubChem CID: 602747

CALCULATED PROPERTIES

• Acid pKa: 11.988505
• 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: 20.79712 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 2.276

Product Information

• Purity: 95%