2-(1,1,2,3,3,3-hexafluoropropyl)oxolane

• ChemBase ID: 100581
• Molecular Formular: C7H8F6O
• Molecular Mass: 222.1282392
• Monoisotopic Mass: 222.0479342
• SMILES: O1CCCC1C(C(C(F)(F)F)F)(F)F
• Canonical SMILES: FC(C(C1CCCO1)(F)F)C(F)(F)F
• InChI: InChI=1S/C7H8F6O/c8-5(7(11,12)13)6(9,10)4-2-1-3-14-4/h4-5H,1-3H2
• InChIKey: LUFBQXOWLQEASN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,1,2,3,3,3-hexafluoropropyl)oxolane
• IUPAC Traditional name: 2-(1,1,2,3,3,3-hexafluoropropyl)oxolane
• Synonyms: 2-(1,1,2,3,3,3-Hexafluoropropyl)tetrahydrofuran

Database IDs

• CAS Number: 53005-42-8
• MDL Number: MFCD00155855
• PubChem SID: 162086694
• PubChem CID: 2775037

CALCULATED PROPERTIES

• Acid pKa: 15.936883
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5066097
• LogD (pH = 7.4): 2.5066097
• Log P: 2.5066097
• Molar Refractivity: 34.6122 cm^3
• Polarizability: 13.106273 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 135-137°C

Safety Information

• Storage Warning: Irritant