2-chloro-N-{[5-(4-chlorophenyl)furan-2-yl]methyl}acetamide

• ChemBase ID: 245059
• Molecular Formular: C13H11Cl2NO2
• Molecular Mass: 284.13794
• Monoisotopic Mass: 283.01668396
• SMILES: c1(oc(cc1)CNC(=O)CCl)c1ccc(cc1)Cl
• Canonical SMILES: ClCC(=O)NCc1ccc(o1)c1ccc(cc1)Cl
• InChI: InChI=1S/C13H11Cl2NO2/c14-7-13(17)16-8-11-5-6-12(18-11)9-1-3-10(15)4-2-9/h1-6H,7-8H2,(H,16,17)
• InChIKey: NFUTVEFDOQYMMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{[5-(4-chlorophenyl)furan-2-yl]methyl}acetamide
• IUPAC Traditional name: 2-chloro-N-{[5-(4-chlorophenyl)furan-2-yl]methyl}acetamide
• Synonyms: 2-chloro-N-{[5-(4-chlorophenyl)-2-furyl]methyl}acetamide

Database IDs

• MDL Number: MFCD06386705
• PubChem SID: 164300969
• PubChem CID: 2517699

CALCULATED PROPERTIES

• Acid pKa: 10.363357
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6867173
• LogD (pH = 7.4): 2.686304
• Log P: 2.6867225
• Molar Refractivity: 70.9378 cm^3
• Polarizability: 28.573524 Å^3
• Polar Surface Area: 42.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 218°C
• Hydrophobicity(logP): 3.55

Product Information

• Purity: 95%