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| CAS No.: | 599-00-8 |
|---|---|
| Name: | TRIFLUOROACETIC ACID-D |
| Molecular Structure: | |
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| Formula: | C2DF3O2 |
| Molecular Weight: | 115.016 |
| Synonyms: | Aceticacid-d, trifluoro- (6CI,7CI,8CI,9CI);Deuteriotrifluoroacetic acid;Deuterotrifluoroacetic acid;Trifluoroacetic acid (CF3COOD);Trifluoroaceticacid-carboxy-d;Trifluoroacetic acid-d;Trifluoroacetic acid-d1;[2H]Trifluoroacetic acid;AC1L2GA0;152005_ALDRICH; |
| EINECS: | 209-961-2 |
| Density: | 1.585 g/cm3 |
| Melting Point: | -15 °C |
| Boiling Point: | 72.2 °C at 760 mmHg |
| Flash Point: | 72 °C |
| Solubility: | Soluble in water. |
| Appearance: | clear colorless liquid |
| Hazard Symbols: |
 C
|
| Risk Codes: | 20-35-52/53 |
| Safety: | 9-26-27-28-45-61 |
| Transport Information: | UN 2699 |
| PSA: | 37.30000 |
| LogP: | 0.63330 |
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Specification
The Acetic acid-d,2,2,2-trifluoro- with CAS registry number of 599-00-8 is also known as Deuteriotrifluoroacetic acid. The IUPAC name is Deuterio 2,2,2-trifluoroacetate. Its EINECS registry number is 209-961-2. The chemical is a clear colorless liquid which is stable at normal temperature and pressure. it should be stored in sealed containers in cool, dry place. In addition, the formula is C2DF3O2 and the molecular weight is 115.03.
Physical properties about Acetic acid-d,2,2,2-trifluoro- are: (1)ACD/LogP: 1.24; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.49; (4)ACD/LogD (pH 7.4): -2.51; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (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: 1.294; (14)Molar Refractivity: 13.33 cm3; (15)Molar Volume: 72.5 cm3; (16)Polarizability: 5.28×10-24cm3; (17)Surface Tension: 21.9 dyne/cm; (18)Density: 1.585 g/cm3; (19)Flash Point: 72°C; (20)Enthalpy of Vaporization: 34.62 kJ/mol; (21)Boiling Point: 72.2 °C at 760 mmHg; (22)Vapour Pressure: 96.2 mmHg at 25 °C.
Preparation of Acetic acid-d,2,2,2-trifluoro-: it is prepared by reaction of trifluoroacetic acid anhydride. The reaction needs reagent deuterium oxide at the temperature of -78 °C. The yield is about 100%.
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Uses of Acetic acid-d,2,2,2-trifluoro-: it is used to produce C14H14DF3O2 by reaction with bis(bicyclo[1.1.0]butane). The reaction occurs with reagent CHCl3. The yield is about 75%.
![Acetic acid-d,2,2,2-trifluoro- is used to produce C14H14DF3O2 by reaction with bis(bicyclo[1.1.0]butane).](/UserFilesUpload/Uses of Acetic acid-d,2,2,2-trifluoro-.png)
When you are using this chemical, please be cautious about it. As a chemical, it is harmful to aquatic organisms and harmful by inhalation. What's more, it may cause severe burns or even cause long-term adverse effects in the aquatic environment. During using this chemical, keep container in a well-ventilated place and avoid release to the environment refer to special instructions/safety data sheet. After using it, take off immediately all contaminated clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. While accident or you feel unwell, seek medical advice immediately.
You can still convert the following datas into molecular structure:
1. SMILES: FC(F)(F)C(=O)O[2H]
2. InChI: InChI=1/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)/i/hD
3. InChIKey: DTQVDTLACAAQTR-DYCDLGHIEX
4. Std. InChI: InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)/i/hD
5. Std. InChIKey: DTQVDTLACAAQTR-DYCDLGHISA-N