4-(2-chloroacetyl)-5-methylfuran-2-carboxamide

• ChemBase ID: 274648
• Molecular Formular: C8H8ClNO3
• Molecular Mass: 201.60702
• Monoisotopic Mass: 201.0192708
• SMILES: c1(cc(oc1C)C(=O)N)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1cc(oc1C)C(=O)N
• InChI: InChI=1S/C8H8ClNO3/c1-4-5(6(11)3-9)2-7(13-4)8(10)12/h2H,3H2,1H3,(H2,10,12)
• InChIKey: HJUKWZBICSJWGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chloroacetyl)-5-methylfuran-2-carboxamide
• IUPAC Traditional name: 4-(2-chloroacetyl)-5-methylfuran-2-carboxamide
• Synonyms: 4-(2-chloroacetyl)-5-methylfuran-2-carboxamide

Database IDs

• MDL Number: MFCD18838927
• PubChem SID: 164330558
• PubChem CID: 54593300

CALCULATED PROPERTIES

• Acid pKa: 13.457373
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.17868541
• LogD (pH = 7.4): 0.17868568
• Log P: 0.17868541
• Molar Refractivity: 47.833 cm^3
• Polarizability: 17.550922 Å^3
• Polar Surface Area: 73.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): 0.274

Product Information

• Purity: 95%