2-chloro-N-[furan-2-yl(phenyl)methyl]acetamide

• ChemBase ID: 249365
• Molecular Formular: C13H12ClNO2
• Molecular Mass: 249.69288
• Monoisotopic Mass: 249.05565631
• SMILES: c1(C(NC(=O)CCl)c2ccccc2)occc1
• Canonical SMILES: ClCC(=O)NC(c1ccco1)c1ccccc1
• InChI: InChI=1S/C13H12ClNO2/c14-9-12(16)15-13(11-7-4-8-17-11)10-5-2-1-3-6-10/h1-8,13H,9H2,(H,15,16)
• InChIKey: CZXQFYYXMSVEED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[furan-2-yl(phenyl)methyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[furan-2-yl(phenyl)methyl]acetamide
• Synonyms: 2-chloro-N-[2-furyl(phenyl)methyl]acetamide

Database IDs

• MDL Number: MFCD06655741
• PubChem SID: 164305275
• PubChem CID: 4962317

CALCULATED PROPERTIES

• Acid pKa: 9.789519
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2996716
• LogD (pH = 7.4): 2.2981257
• Log P: 2.2996914
• Molar Refractivity: 65.4021 cm^3
• Polarizability: 25.349125 Å^3
• Polar Surface Area: 42.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 2.087

Product Information

• Purity: 95%