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| CAS No.: | 1759-87-1 |
|---|---|
| Name: | ETHYL-2,2,2-D3 ALCOHOL |
| Article Data: | 39 |
| Molecular Structure: | |
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| Formula: | C2H3D3O |
| Molecular Weight: | 49.0452 |
| Synonyms: | Ethanol-2,2,2-d3;2,2,2-Trideuterioethanol;2,2,2-Trideuteroethanol;Ethyl-2,2,2-d3alcohol (6CI,7CI,8CI); |
| Density: | 0.831 g/cm3 |
| Boiling Point: | 72.6 °C at 760 mmHg |
| Flash Point: | 8.9 °C |
| Hazard Symbols: |
 F
|
| Risk Codes: | 11 |
| Safety: | 7-16 |
| Transport Information: | UN 1170 |
| PSA: | 20.23000 |
| LogP: | -0.00140 |
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Specification
This chemical is called Ethan-2,2,2-d3-ol, and its systematic name is (2,2,2-2H3)ethanol. With the molecular formula of C2H3D3O, its molecular weight is 49.09. The CAS registry number of this chemical is 1759-87-1. Keep it away from light and fire.
Other characteristics of the Ethan-2,2,2-d3-ol can be summarised as followings: (1)ACD/LogP: -0.19; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.19; (4)ACD/LogD (pH 7.4): -0.19; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 18.84; (8)ACD/KOC (pH 7.4): 18.84; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 9.23 Å2; (13)Index of Refraction: 1.354; (14)Molar Refractivity: 12.84 cm3; (15)Molar Volume: 59 cm3; (16)Polarizability: 5.09×10-24cm3; (17)Surface Tension: 22.3 dyne/cm; (18)Density: 0.831 g/cm3; (19)Flash Point: 8.9 °C; (20)Enthalpy of Vaporization: 38.56 kJ/mol; (21)Boiling Point: 72.6 °C at 760 mmHg; (22)Vapour Pressure: 82.8 mmHg at 25°C.
Production method of this chemical: The Ethan-2,2,2-d3-ol could be obtained by the reactant of trideuterioacetyl chloride. This reaction needs the reagent of LiAlH4, and the solvent of dibutyl ether. The yield is 85 %.
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Uses of this chemical: The Ethan-2,2,2-d3-ol could react with chloro-pyrazine, and obtain the 2-(2,2,2-trideuterioethoxy)pyrazine. This reaction needs the reagent of potassium, and the solvent of tetrahydrofuran. The yield is 60 %.
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When you are using this chemical, please be cautious about it as the following: This chemical is highly flammable and its container should be tightly closed. Keep it away from sources of ignition.
You can still convert the following datas into molecular structure:
1.SMILES: [2H]C([2H])([2H])CO
2.InChI: InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3/i1D3
3.InChIKey: LFQSCWFLJHTTHZ-FIBGUPNXEY