3-chloro-N-(2,4-dichlorophenyl)propanamide

• ChemBase ID: 60563
• Molecular Formular: C9H8Cl3NO
• Molecular Mass: 252.52492
• Monoisotopic Mass: 250.96714692
• SMILES: N(c1c(cc(cc1)Cl)Cl)C(=O)CCCl
• Canonical SMILES: ClCCC(=O)Nc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C9H8Cl3NO/c10-4-3-9(14)13-8-2-1-6(11)5-7(8)12/h1-2,5H,3-4H2,(H,13,14)
• InChIKey: VFMXHMBRGBXZRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(2,4-dichlorophenyl)propanamide
• IUPAC Traditional name: 3-chloro-N-(2,4-dichlorophenyl)propanamide
• Synonyms: 3-Chloro-N-(2,4-dichlorophenyl)propanamide

Database IDs

• MDL Number: MFCD01975373
• PubChem SID: 162026304
• PubChem CID: 3650089

CALCULATED PROPERTIES

• Acid pKa: 12.684251
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.193402
• LogD (pH = 7.4): 3.1934
• Log P: 3.193402
• Molar Refractivity: 59.9832 cm^3
• Polarizability: 22.742151 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false