3-(trifluoromethyl)oxolan-2-one

• ChemBase ID: 93438
• Molecular Formular: C5H5F3O2
• Molecular Mass: 154.0872096
• Monoisotopic Mass: 154.02416406
• SMILES: O1CCC(C1=O)C(F)(F)F
• Canonical SMILES: FC(C1CCOC1=O)(F)F
• InChI: InChI=1S/C5H5F3O2/c6-5(7,8)3-1-2-10-4(3)9/h3H,1-2H2
• InChIKey: QNGJRLKMHRKJJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethyl)oxolan-2-one
• IUPAC Traditional name: 3-(trifluoromethyl)oxolan-2-one
• Synonyms: 2-Oxo-3-(trifluoromethyl)tetrahydrofuran; 3-(Trifluoromethyl)oxolan-2-one; alpha-(Trifluoromethyl)-gamma-butyrolactone; 3-(Trifluoromethyl)dihydrofuran-2(3H)-one

Database IDs

• CAS Number: 174744-18-4
• MDL Number: MFCD00798462
• PubChem SID: 162080123
• PubChem CID: 2734017

CALCULATED PROPERTIES

• Acid pKa: 17.255798
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0569646
• LogD (pH = 7.4): 1.0569646
• Log P: 1.0569646
• Molar Refractivity: 25.8151 cm^3
• Polarizability: 9.810413 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant