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

• ChemBase ID: 26990
• Molecular Formular: C9H8Cl3NO
• Molecular Mass: 252.52492
• Monoisotopic Mass: 250.96714692
• SMILES: C(=O)(Nc1c(cc(cc1)Cl)Cl)C(Cl)C
• Canonical SMILES: O=C(C(Cl)C)Nc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C9H8Cl3NO/c1-5(10)9(14)13-8-3-2-6(11)4-7(8)12/h2-5H,1H3,(H,13,14)
• InChIKey: PSIZZOYREZKCCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03147313
• PubChem SID: 160990297
• PubChem CID: 5123457

CALCULATED PROPERTIES

• Acid pKa: 12.096399
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5251534
• LogD (pH = 7.4): 3.5251453
• Log P: 3.5251536
• Molar Refractivity: 59.7777 cm^3
• Polarizability: 22.745522 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false