2-chloro-N-(3-chloro-4-methylphenyl)propanamide

• ChemBase ID: 72076
• Molecular Formular: C10H11Cl2NO
• Molecular Mass: 232.10644
• Monoisotopic Mass: 231.02176934
• SMILES: C(=O)(Nc1cc(c(cc1)C)Cl)C(Cl)C
• Canonical SMILES: O=C(C(Cl)C)Nc1ccc(c(c1)Cl)C
• InChI: InChI=1S/C10H11Cl2NO/c1-6-3-4-8(5-9(6)12)13-10(14)7(2)11/h3-5,7H,1-2H3,(H,13,14)
• InChIKey: FUXOKPDZWMHPMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162104035
• PubChem CID: 237733

CALCULATED PROPERTIES

• Acid pKa: 13.381816
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4345303
• LogD (pH = 7.4): 3.4345298
• Log P: 3.4345303
• Molar Refractivity: 60.0141 cm^3
• Polarizability: 22.545965 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT