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

• ChemBase ID: 250699
• Molecular Formular: C10H11Cl2NO
• Molecular Mass: 232.10644
• Monoisotopic Mass: 231.02176934
• SMILES: C(=O)(N(Cc1cc(Cl)ccc1)C)CCl
• Canonical SMILES: ClCC(=O)N(Cc1cccc(c1)Cl)C
• InChI: InChI=1S/C10H11Cl2NO/c1-13(10(14)6-11)7-8-3-2-4-9(12)5-8/h2-5H,6-7H2,1H3
• InChIKey: XEOQNIRKKCEMOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07686064
• PubChem SID: 164306609
• PubChem CID: 7131388

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2829254
• LogD (pH = 7.4): 2.2829254
• Log P: 2.2829254
• Molar Refractivity: 58.4299 cm^3
• Polarizability: 22.625774 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227 - 230°C
• Hydrophobicity(logP): 2.292

Product Information

• Purity: 95%