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

• ChemBase ID: 252734
• Molecular Formular: C10H11Cl2NO
• Molecular Mass: 232.10644
• Monoisotopic Mass: 231.02176934
• SMILES: C(=O)(NCc1c(Cl)cccc1)CCCl
• Canonical SMILES: ClCCC(=O)NCc1ccccc1Cl
• InChI: InChI=1S/C10H11Cl2NO/c11-6-5-10(14)13-7-8-3-1-2-4-9(8)12/h1-4H,5-7H2,(H,13,14)
• InChIKey: UDCPSNFIOXHTMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 103038-66-0
• MDL Number: MFCD08569859
• PubChem SID: 164308644
• PubChem CID: 17126907

CALCULATED PROPERTIES

• Acid pKa: 13.092559
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.296262
• LogD (pH = 7.4): 2.2962613
• Log P: 2.296262
• Molar Refractivity: 58.2326 cm^3
• Polarizability: 22.627075 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.255

Product Information

• Purity: 95%