N-{[5-(2-chloroacetyl)furan-2-yl]methyl}acetamide

• ChemBase ID: 232262
• Molecular Formular: C9H10ClNO3
• Molecular Mass: 215.6336
• Monoisotopic Mass: 215.03492087
• SMILES: c1(oc(cc1)CNC(=O)C)C(=O)CCl
• Canonical SMILES: CC(=O)NCc1ccc(o1)C(=O)CCl
• InChI: InChI=1S/C9H10ClNO3/c1-6(12)11-5-7-2-3-9(14-7)8(13)4-10/h2-3H,4-5H2,1H3,(H,11,12)
• InChIKey: CECVWYQULDGTQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(2-chloroacetyl)furan-2-yl]methyl}acetamide
• IUPAC Traditional name: N-{[5-(2-chloroacetyl)furan-2-yl]methyl}acetamide
• Synonyms: N-[5-(2-Chloro-acetyl)-furan-2-ylmethyl]-acetamide

Database IDs

• MDL Number: MFCD04621540
• PubChem SID: 164288172
• PubChem CID: 2393628

CALCULATED PROPERTIES

• Acid pKa: 13.384876
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.006900123
• LogD (pH = 7.4): -0.0069004796
• Log P: -0.006900049
• Molar Refractivity: 51.3996 cm^3
• Polarizability: 19.62366 Å^3
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): -0.322

Product Information

• Purity: 95%