5-(2-chloroacetyl)-6-methoxy-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 252447
• Molecular Formular: C11H9ClO4
• Molecular Mass: 240.63976
• Monoisotopic Mass: 240.01893645
• SMILES: c12c(cc(c(c1)C(=O)CCl)OC)OCC2=O
• Canonical SMILES: ClCC(=O)c1cc2C(=O)COc2cc1OC
• InChI: InChI=1S/C11H9ClO4/c1-15-10-3-11-7(9(14)5-16-11)2-6(10)8(13)4-12/h2-3H,4-5H2,1H3
• InChIKey: DJSDKVRXGDYSLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chloroacetyl)-6-methoxy-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: 5-(2-chloroacetyl)-6-methoxy-2H-1-benzofuran-3-one
• Synonyms: 5-(chloroacetyl)-6-methoxy-1-benzofuran-3(2H)-one

Database IDs

• MDL Number: MFCD08444326
• PubChem SID: 164308357
• PubChem CID: 16227223

CALCULATED PROPERTIES

• Acid pKa: 8.154741
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0109118
• LogD (pH = 7.4): 0.94160616
• Log P: 1.0118711
• Molar Refractivity: 57.9841 cm^3
• Polarizability: 22.19994 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 1.03

Product Information

• Purity: 95%