2-chloro-N-(4-chlorophenyl)propanamide

• ChemBase ID: 26984
• Molecular Formular: C9H9Cl2NO
• Molecular Mass: 218.07986
• Monoisotopic Mass: 217.00611927
• SMILES: C(=O)(Nc1ccc(Cl)cc1)C(Cl)C
• Canonical SMILES: O=C(C(Cl)C)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C9H9Cl2NO/c1-6(10)9(13)12-8-4-2-7(11)3-5-8/h2-6H,1H3,(H,12,13)
• InChIKey: LARDKNUATHUMFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04621521
• PubChem SID: 160990291
• PubChem CID: 3689031

CALCULATED PROPERTIES

• Acid pKa: 13.307096
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.921109
• LogD (pH = 7.4): 2.9211085
• Log P: 2.921109
• Molar Refractivity: 54.9729 cm^3
• Polarizability: 20.787619 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102°C
• Hydrophobicity(logP): 3.274

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%