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

• ChemBase ID: 26988
• Molecular Formular: C9H9Cl2NO
• Molecular Mass: 218.07986
• Monoisotopic Mass: 217.00611927
• SMILES: C(=O)(Nc1c(Cl)cccc1)C(Cl)C
• Canonical SMILES: O=C(C(Cl)C)Nc1ccccc1Cl
• InChI: InChI=1S/C9H9Cl2NO/c1-6(10)9(13)12-8-5-3-2-4-7(8)11/h2-6H,1H3,(H,12,13)
• InChIKey: DFYYFDYUOVGYGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444154
• PubChem SID: 160990295
• PubChem CID: 16226966

CALCULATED PROPERTIES

• Acid pKa: 12.107575
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9211087
• LogD (pH = 7.4): 2.9211009
• Log P: 2.921109
• Molar Refractivity: 54.9729 cm^3
• Polarizability: 20.803358 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C
• Hydrophobicity(logP): 2.424

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%