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| CAS No.: | 1186-52-3 |
|---|---|
| Name: | ACETIC-D3 ACID-D |
| Article Data: | 26 |
| Molecular Structure: | |
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| Formula: | C2D4O2 |
| Molecular Weight: | 64.0208 |
| Synonyms: | Acetic-d3 acid-d;Acetic acid(CD3COOD);Acetic acid-D4;Perdeuterioacetic acid;Perdeuteroacetic acid;Tetradeuterioacetic acid;AC1MC3UI;151785_ALDRICH; |
| EINECS: | 214-693-4 |
| Density: | 1.14 g/cm3 |
| Melting Point: | 15-16 °C |
| Boiling Point: | 117.1 °C at 760 mmHg |
| Flash Point: | 40 °C |
| Solubility: | blending with water, ethanol and aether |
| Appearance: | colourless liquid |
| Hazard Symbols: |
 C
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| Risk Codes: | 10-35 |
| Safety: | 23-26-45 |
| Transport Information: | UN 2789 |
| PSA: | 37.30000 |
| LogP: | 0.09090 |
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Specification
The Acetic-D3 acid-D(6CI,7CI,8CI,9CI) with CAS registry number of 1186-52-3 is also known as Acetic-D3 acid-D. The IUPAC name is Deuterio 2,2,2-trideuterioacetate. This chemical is a colourless liquid and its EINECS registry number is 214-693-4. In addition, the formula is C2D4O2 and the molecular weight is 64.08. This chemical should be stored in sealed containers in cool, dry place and away from oxidizing agents, water, acid, alkali, metal powder and so on.
Physical properties about Acetic-D3 acid-D(6CI,7CI,8CI,9CI) are: (1)ACD/LogP: -0.29; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.07; (4)ACD/LogD (pH 7.4): -2.86; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.73; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 26.3Å2; (13)Index of Refraction: 1.375; (14)Molar Refractivity: 12.87 cm3; (15)Molar Volume: 56.1 cm3; (16)Polarizability: 5.1×10-24cm3; (17)Surface Tension: 31.9 dyne/cm; (18)Density: 1.14 g/cm3; (19)Flash Point: 40 °C; (20)Enthalpy of Vaporization: 23.7 kJ/mol; (21)Boiling Point: 117.1 °C at 760 mmHg; (22)Vapour Pressure: 13.9 mmHg at 25 °C.
Uses of Acetic-D3 acid-D(6CI,7CI,8CI,9CI): it is used to produce trideuterioacetyl chloride. The reaction occurs with reagent benzoyl chloride. The yield is about 86%.
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When you are using this chemical, please be cautious about it. As a chemical, it is flammable and may cause severe burns. During using it, do not breathe gas/fumes/vapour/spray. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you feel unwell seek medical advice immediately.
You can still convert the following datas into molecular structure:
1. SMILES: [2H]C([2H])([2H])C(=O)O[2H]
2. InChI: InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/i1D3/hD
3. InChIKey: QTBSBXVTEAMEQO-GUEYOVJQEN
4. Std. InChI: InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/i1D3/hD
5. Std. InChIKey: QTBSBXVTEAMEQO-GUEYOVJQSA-N