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| CAS No.: | 22581-63-1 |
|---|---|
| Name: | 1,2-DIBROMOETHANE-D4 |
| Molecular Structure: | |
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| Formula: | C2D4Br2 |
| Molecular Weight: | 191.83 |
| Synonyms: | 1,2-Dibromotetradeuteroethane;1,2-Dibromoethane-d4;1,2-Dibromo-1,1,2,2-tetradeuteroethane;1,1,2,2-Tetradeutero-1,2-dibromoethane;Ethane-1,1,2,2-d4,dibromo- (6CI); |
| EINECS: | 245-102-8 |
| Density: | 2.182 g/cm3 |
| Melting Point: | 9 °C |
| Boiling Point: | 130.2 °C at 760 mmHg |
| Flash Point: | 12.6 °C |
| Solubility: | Insoluble in water. Soluble in chloroform. |
| Hazard Symbols: |
 T
|
| Risk Codes: | 45-23/24/25-36/37/38-51/53 |
| Safety: | 53-45 |
| Transport Information: | UN 1605 6.1/PG 1 |
| PSA: | 0.00000 |
| LogP: | 1.77620 |
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Specification
The Ethane-1,1,2,2-d4,1,2-dibromo- (8CI,9CI), with the CAS registry number 22581-63-1, is also known as 1,2-Dibromotetradeuteroethane. Its EINECS registry number is 245-102-8. This chemical's molecular formula is C2D4Br2 and molecular weight is 191.8858. What's more, its systematic name is 1,2-Dibromo(2H4)ethane.
Physical properties about Ethane-1,1,2,2-d4,1,2-dibromo- (8CI,9CI) are: (1)ACD/LogP: 2.08; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.08; (4)ACD/LogD (pH 7.4): 2.08; (5)ACD/BCF (pH 5.5): 22.42; (6)ACD/BCF (pH 7.4): 22.42; (7)ACD/KOC (pH 5.5): 322.43; (8)ACD/KOC (pH 7.4): 322.43; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.521; (14)Molar Refractivity: 26.77 cm3; (15)Molar Volume: 87.9 cm3; (16)Polarizability: 10.61×10-24 cm3; (17)Surface Tension: 36.4 dyne/cm; (18)Density: 2.182 g/cm3; (19)Flash Point: 12.6 °C; (20)Enthalpy of Vaporization: 34.77 kJ/mol; (21)Boiling Point: 130.2 °C at 760 mmHg; (22)Vapour Pressure: 12 mmHg at 25 °C.
Use of Ethane-1,1,2,2-d4,1,2-dibromo- (8CI,9CI): it is used to produce other chemicals. For example, it is used to produce 1,1,2,2-Tetradeutero-2-bromoethyl triphenylmethyl sulfide. The reaction occurs with reagent n-BuLi and solvent tetrahydrofuran at temperature of -78 °C. The reaction time is 15 min. The yield is 98 %. And the reaction equation is as followed:
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When you are dealing with this chemical, you should be very careful. This chemical is toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. It may cause cancer. In addition, it is toxic by inhalation, in contact with skin and if swallowed. Besides, it is irritating to eyes, respiratory system and skin. Therefore, you should avoid exposure and obtain special instructions before use. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).
You can still convert the following datas into molecular structure:
(1) SMILES: BrC([2H])([2H])C(Br)([2H])[2H]
(2) InChI: InChI=1/C2H4Br2/c3-1-2-4/h1-2H2/i1D2,2D2
(3) InChIKey: PAAZPARNPHGIKF-LNLMKGTHEE