2-methyl-2-(1,1,2,2-tetrafluoroethoxy)propane

• ChemBase ID: 96801
• Molecular Formular: C6H10F4O
• Molecular Mass: 174.1366128
• Monoisotopic Mass: 174.06677782
• SMILES: O(C(C(F)F)(F)F)C(C)(C)C
• Canonical SMILES: FC(C(OC(C)(C)C)(F)F)F
• InChI: InChI=1S/C6H10F4O/c1-5(2,3)11-6(9,10)4(7)8/h4H,1-3H3
• InChIKey: MXQPKYCQVNRWJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-(1,1,2,2-tetrafluoroethoxy)propane
• IUPAC Traditional name: 2-methyl-2-(1,1,2,2-tetrafluoroethoxy)propane
• Synonyms: t-Butyl 1,1,2,2-tetrafluoroethyl ether

Database IDs

• CAS Number: 659-98-3
• MDL Number: MFCD04039248
• PubChem SID: 162083447
• PubChem CID: 2782467

CALCULATED PROPERTIES

• Acid pKa: 18.876045
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4929836
• LogD (pH = 7.4): 2.4929836
• Log P: 2.4929836
• Molar Refractivity: 31.9436 cm^3
• Polarizability: 11.942987 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 48°C/188mm
• Density: 1.1122
• Refractive Index: 1.329

Safety Information

• Storage Warning: Irritant