N-(2-chloroacetyl)furan-2-carboxamide

• ChemBase ID: 252229
• Molecular Formular: C7H6ClNO3
• Molecular Mass: 187.58044
• Monoisotopic Mass: 187.00362074
• SMILES: C(=O)(NC(=O)CCl)c1occc1
• Canonical SMILES: ClCC(=O)NC(=O)c1ccco1
• InChI: InChI=1S/C7H6ClNO3/c8-4-6(10)9-7(11)5-2-1-3-12-5/h1-3H,4H2,(H,9,10,11)
• InChIKey: JUSPVQPVXDMHPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloroacetyl)furan-2-carboxamide
• IUPAC Traditional name: N-(2-chloroacetyl)furan-2-carboxamide
• Synonyms: N-(2-chloroacetyl)-2-furamide

Database IDs

• MDL Number: MFCD08245286
• PubChem SID: 164308139
• PubChem CID: 9361778

CALCULATED PROPERTIES

• LogD (pH = 5.5): 0.40869933
• LogD (pH = 7.4): 0.31507534
• Log P: 0.41008487
• Molar Refractivity: 41.8464 cm^3
• Polarizability: 15.827805 Å^3
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 8.005681
• H Acceptors: 2
• H Donor: 1

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.46

Product Information

• Purity: 95%