1,1,1-trifluoro-2-(2,2,2-trifluoroethoxy)ethane

• ChemBase ID: 95174
• Molecular Formular: C4H4F6O
• Molecular Mass: 182.0643792
• Monoisotopic Mass: 182.01663407
• SMILES: O(CC(F)(F)F)CC(F)(F)F
• Canonical SMILES: FC(COCC(F)(F)F)(F)F
• InChI: InChI=1S/C4H4F6O/c5-3(6,7)1-11-2-4(8,9)10/h1-2H2
• InChIKey: KGPPDNUWZNWPSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-2-(2,2,2-trifluoroethoxy)ethane
• IUPAC Traditional name: flurothyl
• Synonyms: Bis(2,2,2-trifluoroethyl) ether 99%; 2,2,2-Trifluoroethyl ether; Flurothyl; Bis(2,2,2-trifluoroethyl) ether; 2,2,2-三氟乙基醚; 氟替尔; 2,2,2-三氟乙醚

Database IDs

• CAS Number: 333-36-8
• MDL Number: MFCD00010604
• Beilstein Number: 1811927
• PubChem SID: 24857279; 162081824
• PubChem CID: 9528

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0347419
• LogD (pH = 7.4): 2.0347419
• Log P: 2.0347419
• Molar Refractivity: 23.9127 cm^3
• Polarizability: 8.742263 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 62-63 °C(lit.); 64°C
• Flash Point: 1 °C; 1°C; 33.8 °F
• Density: 1.404; 1.404 g/mL at 25 °C(lit.)
• Refractive Index: 1.3; n20/D 1.300(lit.)

Safety Information

• Storage Warning: Flammable/Toxic/Convulsant
• RTECS: KN3675000
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 3271
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-36/37/38
• Safety Statements: 16-26-36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H335
• GHS Precautionary statements: P210-P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 3271 3/PG 2

Product Information

• Purity: 99%
• Linear Formula: (CF3CH2)2O

DETAILS

Sigma Aldrich - 287571

Packaging
5 g in ampule