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

• ChemBase ID: 98857
• Molecular Formular: C9H5F3O3
• Molecular Mass: 218.1294096
• Monoisotopic Mass: 218.01907868
• SMILES: O1c2ccc(cc2C(=O)C1)OC(F)(F)F
• Canonical SMILES: O=C1COc2c1cc(cc2)OC(F)(F)F
• InChI: InChI=1S/C9H5F3O3/c10-9(11,12)15-5-1-2-8-6(3-5)7(13)4-14-8/h1-3H,4H2
• InChIKey: QMLMFMUNQFRPSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethoxy)-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: 5-(trifluoromethoxy)-2H-1-benzofuran-3-one
• Synonyms: 2,3-Dihydro-5-(trifluoromethoxy)benzo[b]furan-3-one; 5-(Trifluoromethoxy)benzo[b]furan-3(2H)-one

Database IDs

• PubChem SID: 162105249
• PubChem CID: 45933717

CALCULATED PROPERTIES

• Acid pKa: 7.968537
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5041907
• LogD (pH = 7.4): 2.401998
• Log P: 2.5056627
• Molar Refractivity: 39.4352 cm^3
• Polarizability: 16.145828 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant