4,4-bis(trifluoromethyl)oxetan-2-one

• ChemBase ID: 99386
• Molecular Formular: C5H2F6O2
• Molecular Mass: 208.0585992
• Monoisotopic Mass: 207.99589862
• SMILES: O1C(CC1=O)(C(F)(F)F)C(F)(F)F
• Canonical SMILES: FC(C1(CC(=O)O1)C(F)(F)F)(F)F
• InChI: InChI=1S/C5H2F6O2/c6-4(7,8)3(5(9,10)11)1-2(12)13-3/h1H2
• InChIKey: ACSBMCAYILYABW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-bis(trifluoromethyl)oxetan-2-one
• IUPAC Traditional name: 4,4-bis(trifluoromethyl)oxetan-2-one
• Synonyms: 4,4-Bis(trifluoromethyl)oxetan-2-one

Database IDs

• CAS Number: 1718-33-8
• MDL Number: MFCD01709493
• PubChem SID: 162085654
• PubChem CID: 99235

CALCULATED PROPERTIES

• Acid pKa: 10.040562
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7546059
• LogD (pH = 7.4): 1.7536265
• Log P: 1.7546184
• Molar Refractivity: 26.0131 cm^3
• Polarizability: 10.091168 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 94.5-95°C/775mm
• Density: 1.6561
• Refractive Index: 1.324

Safety Information

• Storage Warning: Irritant