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

• ChemBase ID: 28232
• Molecular Formular: C10H11Cl2NO
• Molecular Mass: 232.10644
• Monoisotopic Mass: 231.02176934
• SMILES: C(=O)(NCc1cc(Cl)ccc1)CCCl
• Canonical SMILES: ClCCC(=O)NCc1cccc(c1)Cl
• InChI: InChI=1S/C10H11Cl2NO/c11-5-4-10(14)13-7-8-2-1-3-9(12)6-8/h1-3,6H,4-5,7H2,(H,13,14)
• InChIKey: YULIOQXLKNFWAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 103040-54-6
• MDL Number: MFCD08079719
• PubChem SID: 160991539
• PubChem CID: 17071147

CALCULATED PROPERTIES

• Acid pKa: 13.094958
• 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: 22.623243 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false