N-(2-acetyl-1-benzofuran-3-yl)-2-chloroacetamide

• ChemBase ID: 238159
• Molecular Formular: C12H10ClNO3
• Molecular Mass: 251.6657
• Monoisotopic Mass: 251.03492087
• SMILES: c1(c(oc2c1cccc2)C(=O)C)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1c(oc2c1cccc2)C(=O)C
• InChI: InChI=1S/C12H10ClNO3/c1-7(15)12-11(14-10(16)6-13)8-4-2-3-5-9(8)17-12/h2-5H,6H2,1H3,(H,14,16)
• InChIKey: GJOKGQKLBFSLCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-acetyl-1-benzofuran-3-yl)-2-chloroacetamide
• IUPAC Traditional name: N-(2-acetyl-1-benzofuran-3-yl)-2-chloroacetamide
• Synonyms: N-(2-acetyl-1-benzofuran-3-yl)-2-chloroacetamide

Database IDs

• MDL Number: MFCD00445258
• PubChem SID: 164294069
• PubChem CID: 3856955

CALCULATED PROPERTIES

• Acid pKa: 10.809551
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.03507
• LogD (pH = 7.4): 2.0349114
• Log P: 2.035072
• Molar Refractivity: 64.7956 cm^3
• Polarizability: 25.175774 Å^3
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 2.672

Product Information

• Purity: 95%