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| CAS No.: | 7439-86-3 |
|---|---|
| Name: | BROMOETHANE-2,2,2-D3 |
| Article Data: | 22 |
| Molecular Structure: | |
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|
|
| Formula: | C2H2BrD3 |
| Molecular Weight: | 111.942 |
| Synonyms: | 2-Bromo-1,1,1-trideuteroethane;Ethane-1,1,1-d3,bromo- (6CI);1-Bromoethane-2,2,2-d3; |
| Density: | 1.498 g/cm3 |
| Melting Point: | -119 °C |
| Boiling Point: | 39.23 °C at 760 mmHg |
| Flash Point: | -23.333 °C |
| Hazard Symbols: |
 F, T
|
| Risk Codes: | 45-11-20/21/22-36/37/38 |
| Safety: | 53-16-26-36/37/39-45 |
| Transport Information: | UN 1891 |
| PSA: | 0.00000 |
| LogP: | 1.40120 |
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Specification
The systematic name of Bromoethane-2,2,2-d3 is bromo(2,2,2-2H3)ethane. With the CAS registry number 7439-86-3, it is also named as Ethane-1,1,1-d3,bromo- (6CI). The product should be stored in a sealed, cool and dry place at 0-6 °C. In addition, its molecular formula is C2H2BrD3 and molecular weight is 111.98.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.81; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 0; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 0; (6)Polar Surface Area: 0 Å2; (7)Index of Refraction: 1.423; (8)Molar Refractivity: 19.046 cm3; (9)Molar Volume: 74.731 cm3; (10)Polarizability: 7.551×10-24cm3; (11)Surface Tension: 23.117 dyne/cm; (12)Density: 1.498 g/cm3; (13)Flash Point: -23.333 °C; (14)Melting Point:-119 °C; (15)Enthalpy of Vaporization: 27.04 kJ/mol; (16)Boiling Point: 39.23 °C at 760 mmHg; (17)Vapour Pressure: 454.77 mmHg at 25 °C.
Preparation of Bromoethane-2,2,2-d3: this chemical can be prepared by 2,2,2-trideuterio-ethanol.
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This reaction needs HBr, conc. H2SO4 at temperature of 38-45 °C. The yield is 43 %.
Uses of Bromoethane-2,2,2-d3: it can be used to produce γ-(ethyl-2,2,2-d3) L-glutamate.
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This reaction needs dimethylformamide and H2O in sealed tube at temperature of 50 °C for 48 hours. The yield is 48 %.
When you are using this chemical, please be cautious about it as the following: it is highly flammable, so please keep away from sources of ignition. It is also harmful by inhalation, in contact with skin and if swallowed. Moreover, it irritates to eyes, respiratory system and skin. It may cause cancer. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. And you should wear suitable protective clothing, gloves and eye/face protection. Additionally, in case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible). You need avoid exposure - obtain special instructions before use.
People can use the following data to convert to the molecule structure.
(1)SMILES: BrCC([2H])([2H])[2H]
(2)InChI: InChI=1/C2H5Br/c1-2-3/h2H2,1H3/i1D3
(3)InChIKey: RDHPKYGYEGBMSE-FIBGUPNXEZ
(4)Std. InChI: InChI=1S/C2H5Br/c1-2-3/h2H2,1H3/i1D3
(5)Std. InChIKey: RDHPKYGYEGBMSE-FIBGUPNXSA-N