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| CAS No.: | 31898-68-7 |
|---|---|
| Name: | 2,2-Bis(trifluoromethyl)oxirane |
| Article Data: | 7 |
| Molecular Structure: | |
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| Formula: | C4H2F6O |
| Molecular Weight: | 180.05 |
| Synonyms: | Propane,2,3-epoxy-1,1,1-trifluoro-2-(trifluoromethyl)- (8CI);2,2-Bis(trifluoromethyl)oxirane;Hexafluoroisobutylene oxide;2,2-bis(trifluoromethyl)oxirane;oxirane, 2,2-bis(trifluoromethyl)-; |
| Density: | 1.654 g/cm3 |
| Boiling Point: | 60.36 °C at 760 mmHg |
| Flash Point: | -4.738 °C |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 10 |
| Safety: | 16 |
| PSA: | 12.53000 |
| LogP: | 1.88000 |
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Specification
The Oxirane,2,2-bis(trifluoromethyl)-, with the CAS registry number 31898-68-7, has the systematic name of 2,2-bis(trifluoromethyl)oxirane. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C4H2F6O. It is a kind of flammable chemical, therefore, you should not smoke while dealing with this chemical.
The characteristics of Oxirane,2,2-bis(trifluoromethyl)- are as followings: (1)ACD/LogP: 3.19; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 17; (6)ACD/BCF (pH 7.4): 17; (7)ACD/KOC (pH 5.5): 262; (8)ACD/KOC (pH 7.4): 262; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 12.53 Å2; (13)Index of Refraction: 1.299; (14)Molar Refractivity: 20.31 cm3; (15)Molar Volume: 108.852 cm3; (16)Polarizability: 8.051×10-24cm3; (17)Surface Tension: 18.121 dyne/cm; (18)Density: 1.654 g/cm3; (19)Flash Point: -4.738 °C; (20)Enthalpy of Vaporization: 29.027 kJ/mol; (21)Boiling Point: 60.36 °C at 760 mmHg; (22)Vapour Pressure: 206.596 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: FC(F)(F)C1(OC1)C(F)(F)F
(2)InChI: InChI=1/C4H2F6O/c5-3(6,7)2(1-11-2)4(8,9)10/h1H2
(3)InChIKey: NYZSKEULTVZUAW-UHFFFAOYAD