2-chloro-N-(2,4,5-trichlorophenyl)propanamide

• ChemBase ID: 27023
• Molecular Formular: C9H7Cl4NO
• Molecular Mass: 286.96998
• Monoisotopic Mass: 284.92817457
• SMILES: c1(NC(=O)C(Cl)C)cc(c(cc1Cl)Cl)Cl
• Canonical SMILES: O=C(C(Cl)C)Nc1cc(Cl)c(cc1Cl)Cl
• InChI: InChI=1S/C9H7Cl4NO/c1-4(10)9(15)14-8-3-6(12)5(11)2-7(8)13/h2-4H,1H3,(H,14,15)
• InChIKey: UWAQSZNPRHXKKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2,4,5-trichlorophenyl)propanamide
• IUPAC Traditional name: 2-chloro-N-(2,4,5-trichlorophenyl)propanamide
• Synonyms: 2-Chloro-N-(2,4,5-trichlorophenyl)propanamide

Database IDs

• MDL Number: MFCD03147317
• PubChem SID: 160990330
• PubChem CID: 4452006

CALCULATED PROPERTIES

• Acid pKa: 11.972832
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.129198
• LogD (pH = 7.4): 4.129187
• Log P: 4.129198
• Molar Refractivity: 64.5825 cm^3
• Polarizability: 24.734858 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