2-chloro-N-[1-(4-chlorophenyl)ethyl]propanamide

• ChemBase ID: 253880
• Molecular Formular: C11H13Cl2NO
• Molecular Mass: 246.13302
• Monoisotopic Mass: 245.0374194
• SMILES: C(=O)(NC(c1ccc(cc1)Cl)C)C(Cl)C
• Canonical SMILES: O=C(C(Cl)C)NC(c1ccc(cc1)Cl)C
• InChI: InChI=1S/C11H13Cl2NO/c1-7(12)11(15)14-8(2)9-3-5-10(13)6-4-9/h3-8H,1-2H3,(H,14,15)
• InChIKey: XIJGFEZWEDLLRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[1-(4-chlorophenyl)ethyl]propanamide
• IUPAC Traditional name: 2-chloro-N-[1-(4-chlorophenyl)ethyl]propanamide
• Synonyms: 2-chloro-N-[1-(4-chlorophenyl)ethyl]propanamide

Database IDs

• MDL Number: MFCD11643909
• PubChem SID: 164309790
• PubChem CID: 43244630

CALCULATED PROPERTIES

• Acid pKa: 11.118512
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0445876
• LogD (pH = 7.4): 3.0445151
• Log P: 3.0445886
• Molar Refractivity: 62.4459 cm^3
• Polarizability: 24.456713 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 3.114

Product Information

• Purity: 95%