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| CAS No.: | 69533-54-6 |
|---|---|
| Name: | EPICHLOROHYDRIN-D5 |
| Molecular Structure: | |
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| Formula: | C3D5ClO |
| Molecular Weight: | 97.4854 |
| Synonyms: | Oxirane-d3,(chloromethyl-d2)- (9CI);2-[Chloro(2H2)methyl](2H3)oxirane;Epichlorohydrin-d5; |
| Density: | 1.271 g/cm3 |
| Melting Point: | -57 °C(lit.) |
| Boiling Point: | 116.1 °C at 760 mmHg |
| Flash Point: | 33.9 °C |
| Hazard Symbols: |
 T
|
| Risk Codes: | 45-10-23/24/25-34-43 |
| Safety: | 53-45 |
| Transport Information: | UN 2023 6.1/PG 2 |
| PSA: | 12.53000 |
| LogP: | 0.62400 |
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Specification
The CAS register number of Oxirane-2,2,3-d3,3-(chloromethyl-d2)- is 69533-54-6. It also can be called as Epichlorohydrin-d5 and the systematic name about this chemical is 2-[chloro(2H2)methyl](2H3)oxirane. The molecular formula about this chemical is C3D5ClO and the molecular weight is 97.56. It belongs to the following product categories which include Alphabetical Listings; E-F; Stable Isotopes and so on.
Physical properties about Oxirane-2,2,3-d3,3-(chloromethyl-d2)- are: (1)ACD/LogP: 0.45; (2)ACD/LogD (pH 5.5): 0.45; (3)ACD/LogD (pH 7.4): 0.45; (4)ACD/BCF (pH 5.5): 1.29; (5)ACD/BCF (pH 7.4): 1.29; (6)ACD/KOC (pH 5.5): 41.84; (7)ACD/KOC (pH 7.4): 41.84; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 12.53Å2; (11)Index of Refraction: 1.443; (12)Molar Refractivity: 20.37 cm3; (13)Molar Volume: 76.7 cm3; (14)Polarizability: 8.07x10-24cm3; (15)Surface Tension: 35.6 dyne/cm; (16)Enthalpy of Vaporization: 33.98 kJ/mol; (17)Boiling Point: 116.1 °C at 760 mmHg; (18)Vapour Pressure: 22 mmHg at 25°C.
Uses of Oxirane-2,2,3-d3,3-(chloromethyl-d2)-: it can be used to produce (2H3)oxiran-2-yl(2H2)methyl 2-ethyl-2,5-dimethylhexanoate with 2-ethyl-2,5-dimethyl-hexanoic acid at temperature of 20 ℃. This reaction is a kind of Esterification. It will need reagent NaH and solvent hexane with reaction time of 1 hours. The yield is about 50%.
When you are using this chemical, please be cautious about it as the following:
This chemical is toxic by inhalation or in contact with skin and if swallowed, it may cause cancer and may cause sensitization by skin contact, moreover, it is flammable and it can cause burns. When you are using it, please avoid exposure and obtain special instructions before use. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
You can still convert the following datas into molecular structure:
(1)SMILES: [2H]C([2H])(Cl)C1([2H])OC1([2H])[2H]
(2)InChI: InChI=1/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2/i1D2,2D2,3D
(3)InChIKey: BRLQWZUYTZBJKN-UXXIZXEIEQ
(4)Std. InChI: InChI=1S/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2/i1D2,2D2,3D
(5)Std. InChIKey: BRLQWZUYTZBJKN-UXXIZXEISA-N