5-(chloromethyl)-N-methylfuran-2-carboxamide

• ChemBase ID: 57512
• Molecular Formular: C7H8ClNO2
• Molecular Mass: 173.59692
• Monoisotopic Mass: 173.02435618
• SMILES: o1c(ccc1C(=O)NC)CCl
• Canonical SMILES: CNC(=O)c1ccc(o1)CCl
• InChI: InChI=1S/C7H8ClNO2/c1-9-7(10)6-3-2-5(4-8)11-6/h2-3H,4H2,1H3,(H,9,10)
• InChIKey: KGRYTIQPUGMLQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-N-methylfuran-2-carboxamide
• IUPAC Traditional name: 5-(chloromethyl)-N-methylfuran-2-carboxamide
• Synonyms: 5-(Chloromethyl)-N-methyl-2-furamide

Database IDs

• CAS Number: 872358-20-8
• MDL Number: MFCD12827473
• PubChem SID: 162062275
• PubChem CID: 45791194

CALCULATED PROPERTIES

• Acid pKa: 13.806086
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.61505204
• LogD (pH = 7.4): 0.61505187
• Log P: 0.61505204
• Molar Refractivity: 42.1684 cm^3
• Polarizability: 15.651937 Å^3
• Polar Surface Area: 42.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false