2-chloro-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide

• ChemBase ID: 251479
• Molecular Formular: C9H12ClNO2
• Molecular Mass: 201.65008
• Monoisotopic Mass: 201.05565631
• SMILES: c1(oc(cc1)C)CN(C(=O)CCl)C
• Canonical SMILES: CN(C(=O)CCl)Cc1ccc(o1)C
• InChI: InChI=1S/C9H12ClNO2/c1-7-3-4-8(13-7)6-11(2)9(12)5-10/h3-4H,5-6H2,1-2H3
• InChIKey: FWBLCAAYFDBWMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide
• IUPAC Traditional name: 2-chloro-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide
• Synonyms: 2-chloro-N-methyl-N-[(5-methyl-2-furyl)methyl]acetamide

Database IDs

• MDL Number: MFCD01733670
• PubChem SID: 164307389
• PubChem CID: 3058404

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.9386887
• LogD (pH = 7.4): 0.9386887
• Log P: 0.9386887
• Molar Refractivity: 51.1657 cm^3
• Polarizability: 19.418968 Å^3
• Polar Surface Area: 33.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.254

Product Information

• Purity: 95%