6-(trifluoromethoxy)-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 803006
• Molecular Formular: C9H5F3O3
• Molecular Mass: 218.1294096
• Monoisotopic Mass: 218.01907868
• SMILES: O1CC(=O)c2ccc(cc12)OC(F)(F)F
• Canonical SMILES: O=C1COc2c1ccc(c2)OC(F)(F)F
• InChI: InChI=1S/C9H5F3O3/c10-9(11,12)15-5-1-2-6-7(13)4-14-8(6)3-5/h1-3H,4H2
• InChIKey: IMGPNDSCWPPZOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethoxy)-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: 6-(trifluoromethoxy)-2H-1-benzofuran-3-one
• Synonyms: 6-(TRIFLUOROMETHOXY)-1-BENZOFURAN-3(2H)-ONE

CALCULATED PROPERTIES

• Acid pKa: 8.230939
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5048575
• LogD (pH = 7.4): 2.445963
• Log P: 2.5056627
• Molar Refractivity: 39.4352 cm^3
• Polarizability: 16.146132 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%