2-[(1,1,2,2-tetrafluoroethoxy)methyl]oxirane

• ChemBase ID: 98708
• Molecular Formular: C5H6F4O2
• Molecular Mass: 174.0935528
• Monoisotopic Mass: 174.03039231
• SMILES: O(CC1CO1)C(C(F)F)(F)F
• Canonical SMILES: FC(C(OCC1OC1)(F)F)F
• InChI: InChI=1S/C5H6F4O2/c6-4(7)5(8,9)11-2-3-1-10-3/h3-4H,1-2H2
• InChIKey: HFNPKDDYCOMYLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1,1,2,2-tetrafluoroethoxy)methyl]oxirane
• IUPAC Traditional name: 2-[(1,1,2,2-tetrafluoroethoxy)methyl]oxirane
• Synonyms: 2H-Perfluoroethyl glycidyl ether; Glycidyl 1,1,2,2-tetrafluoroethyl ether; 3-(1,1,2,2-Tetrafluoroethoxy)-1,2-propenoxide; 3-(1,1,2,2-Tetrafluoroethoxy)-1,2-epoxypropane; 2-[(1,1,2,2-Tetrafluoroethoxy)methyl]oxirane; 3-(2H-Perfluoroethoxy)-1,2-propenoxide 97%; [(1,1,2,2-四氟乙氧基)甲基]环氧乙烷; 1,1,2,2-四氟乙基缩水甘油醚

Database IDs

• CAS Number: 85567-21-1
• EC Number: 287-734-7
• MDL Number: MFCD00043993
• PubChem SID: 162085090; 24868180
• PubChem CID: 2776649

CALCULATED PROPERTIES

• Acid pKa: 18.881853
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2802905
• LogD (pH = 7.4): 1.2802905
• Log P: 1.2802905
• Molar Refractivity: 26.8827 cm^3
• Polarizability: 10.408882 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 142-144 °C(lit.); 142-144°C
• Flash Point: 125.6 °F; 52 °C; 52°C
• Density: 1.38; 1.38 g/mL at 25 °C(lit.)
• Refractive Index: 1.349; n20/D 1.349(lit.)

Safety Information

• Storage Warning: Flammable/Harmful/Irritant
• European Hazard Symbols: Harmful (Xn)
• UN Number: 3271
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-20/21/22-36/37/38
• Safety Statements: 16-26-33-36/37/39
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3271 3/PG 3

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C5H6F4O2