N-[1-(1-benzofuran-2-yl)ethyl]-2-chloroacetamide

• ChemBase ID: 251656
• Molecular Formular: C12H12ClNO2
• Molecular Mass: 237.68218
• Monoisotopic Mass: 237.05565631
• SMILES: c1(oc2c(c1)cccc2)C(NC(=O)CCl)C
• Canonical SMILES: ClCC(=O)NC(c1cc2c(o1)cccc2)C
• InChI: InChI=1S/C12H12ClNO2/c1-8(14-12(15)7-13)11-6-9-4-2-3-5-10(9)16-11/h2-6,8H,7H2,1H3,(H,14,15)
• InChIKey: VDGCIPVYFVAGCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-benzofuran-2-yl)ethyl]-2-chloroacetamide
• IUPAC Traditional name: N-[1-(1-benzofuran-2-yl)ethyl]-2-chloroacetamide
• Synonyms: N-[1-(1-benzofuran-2-yl)ethyl]-2-chloroacetamide

Database IDs

• MDL Number: MFCD07852070
• PubChem SID: 164307566
• PubChem CID: 16226939

CALCULATED PROPERTIES

• Acid pKa: 10.76924
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9509021
• LogD (pH = 7.4): 1.9507399
• Log P: 1.9509043
• Molar Refractivity: 61.8658 cm^3
• Polarizability: 25.092854 Å^3
• Polar Surface Area: 42.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.432

Product Information

• Purity: 95%