2-chloro-N-[(2-chlorophenyl)methyl]propanamide

• ChemBase ID: 251719
• Molecular Formular: C10H11Cl2NO
• Molecular Mass: 232.10644
• Monoisotopic Mass: 231.02176934
• SMILES: C(=O)(NCc1c(Cl)cccc1)C(Cl)C
• Canonical SMILES: O=C(C(Cl)C)NCc1ccccc1Cl
• InChI: InChI=1S/C10H11Cl2NO/c1-7(11)10(14)13-6-8-4-2-3-5-9(8)12/h2-5,7H,6H2,1H3,(H,13,14)
• InChIKey: BTVPJHXOTDGWSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444162
• PubChem SID: 164307629
• PubChem CID: 16226980

CALCULATED PROPERTIES

• Acid pKa: 12.081266
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6280134
• LogD (pH = 7.4): 2.6280055
• Log P: 2.6280136
• Molar Refractivity: 58.0271 cm^3
• Polarizability: 22.630564 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): 2.805

Product Information

• Purity: 95%