3,5,5,6-tetrafluoro-3,6-bis(trifluoromethyl)-1,4-dioxan-2-one

• ChemBase ID: 12104
• Molecular Formular: C6F10O3
• Molecular Mass: 310.046432
• Monoisotopic Mass: 309.96877606
• SMILES: O1C(=O)C(OC(C1(C(F)(F)F)F)(F)F)(C(F)(F)F)F
• Canonical SMILES: O=C1OC(F)(C(F)(F)F)C(OC1(F)C(F)(F)F)(F)F
• InChI: InChI=1S/C6F10O3/c7-2(4(9,10)11)1(17)18-3(8,5(12,13)14)6(15,16)19-2
• InChIKey: CWRPQPNYDDMAMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5,5,6-tetrafluoro-3,6-bis(trifluoromethyl)-1,4-dioxan-2-one
• IUPAC Traditional name: 3,5,5,6-tetrafluoro-3,6-bis(trifluoromethyl)-1,4-dioxan-2-one
• Synonyms: Perfluoro(2-oxo-3,6-dimethyl-1,4-dioxane); Perfluoro(2-oxo-3,6-dimethyl-1,4-dioxane) 97%

Database IDs

• CAS Number: 7309-84-4
• MDL Number: MFCD04038350
• PubChem SID: 160975411
• PubChem CID: 110958

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9004393
• LogD (pH = 7.4): 3.9004393
• Log P: 3.9004393
• Molar Refractivity: 33.0259 cm^3
• Polarizability: 13.1398735 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 70-70.5°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%