4-(2,4-difluorophenyl)-3-methyl-2,5-dihydrofuran-2-one

• ChemBase ID: 167436
• Molecular Formular: C11H8F2O2
• Molecular Mass: 210.1768264
• Monoisotopic Mass: 210.04923594
• SMILES: C1(=O)C(=C(CO1)c1c(cc(cc1)F)F)C
• Canonical SMILES: Fc1ccc(c(c1)F)C1=C(C)C(=O)OC1
• InChI: InChI=1S/C11H8F2O2/c1-6-9(5-15-11(6)14)8-3-2-7(12)4-10(8)13/h2-4H,5H2,1H3
• InChIKey: GDETYLUKAQDQDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4-difluorophenyl)-3-methyl-2,5-dihydrofuran-2-one
• IUPAC Traditional name: 4-(2,4-difluorophenyl)-3-methyl-5H-furan-2-one
• Synonyms: 4-(2,4-Difluorophenyl)-3-methyl-2(5H)-furanone

Database IDs

• CAS Number: 102748-42-4
• PubChem SID: 162261569
• PubChem CID: 11820420

CALCULATED PROPERTIES

• Acid pKa: 14.5737295
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7334685
• LogD (pH = 7.4): 2.7334685
• Log P: 2.7334685
• Molar Refractivity: 50.4143 cm^3
• Polarizability: 18.843527 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Off-White to Pale Beige Solid
• Melting Point: 55-58°C

DETAILS

Toronto Research Chemicals - D445910

A byproduct formed during the synthesis of Albaconazole.