5-(2-chloroacetyl)furan-3-carboxamide

• ChemBase ID: 268807
• Molecular Formular: C7H6ClNO3
• Molecular Mass: 187.58044
• Monoisotopic Mass: 187.00362074
• SMILES: c1(cc(oc1)C(=O)CCl)C(=O)N
• Canonical SMILES: NC(=O)c1cc(oc1)C(=O)CCl
• InChI: InChI=1S/C7H6ClNO3/c8-2-5(10)6-1-4(3-12-6)7(9)11/h1,3H,2H2,(H2,9,11)
• InChIKey: GNQIVGTUDJQYRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chloroacetyl)furan-3-carboxamide
• IUPAC Traditional name: 5-(2-chloroacetyl)furan-3-carboxamide
• Synonyms: 5-(2-chloroacetyl)furan-3-carboxamide

Database IDs

• MDL Number: MFCD16817436
• PubChem SID: 164324717
• PubChem CID: 50989587

CALCULATED PROPERTIES

• Acid pKa: 12.951775
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.020875921
• LogD (pH = 7.4): -0.020875592
• Log P: -0.020875918
• Molar Refractivity: 42.6833 cm^3
• Polarizability: 15.812511 Å^3
• Polar Surface Area: 73.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.225

Product Information

• Purity: 95%