2-chloro-N-(2,5-dichlorophenyl)propanamide

• ChemBase ID: 26991
• Molecular Formular: C9H8Cl3NO
• Molecular Mass: 252.52492
• Monoisotopic Mass: 250.96714692
• SMILES: N(C(=O)C(Cl)C)c1cc(ccc1Cl)Cl
• Canonical SMILES: O=C(C(Cl)C)Nc1cc(Cl)ccc1Cl
• InChI: InChI=1S/C9H8Cl3NO/c1-5(10)9(14)13-8-4-6(11)2-3-7(8)12/h2-5H,1H3,(H,13,14)
• InChIKey: COULVMXYHFANBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03988550
• PubChem SID: 160990298
• PubChem CID: 3905526

CALCULATED PROPERTIES

• Acid pKa: 11.95056
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5251534
• LogD (pH = 7.4): 3.525142
• Log P: 3.5251536
• Molar Refractivity: 59.7777 cm^3
• Polarizability: 22.743898 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