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| CAS No.: | 367-64-6 |
|---|---|
| Name: | N-BUTYL TRIFLUOROACETATE |
| Molecular Structure: | |
|
|
|
| Formula: | C6H9F3O2 |
| Molecular Weight: | 170.131 |
| Synonyms: | Aceticacid, trifluoro-, butyl ester (6CI,7CI,8CI,9CI);Butyl perfluoroacetate;Butyltrifluoroacetate;NSC 77658;n-Butyl trifluoroacetate;1-Butyl trifluoroacetate;AC1L2WEG;NCIOpen2_000808;Butyl 2,2,2-trifluoroacetate;CID78987; |
| EINECS: | 206-699-0 |
| Density: | 1.153 g/cm3 |
| Boiling Point: | 100.7 °C at 760 mmHg |
| Flash Point: | 15 °C |
| Hazard Symbols: |
 F, C
|
| Risk Codes: | 11-34 |
| Safety: | 16-23-45-36/37/39-26 |
| Transport Information: | UN 3272 |
| PSA: | 26.30000 |
| LogP: | 1.89200 |
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Specification
The Acetic acid,2,2,2-trifluoro-, butyl ester with CAS registry number of 367-64-6 is also known as n-Butyl trifluoroacetate. The IUPAC name is Butyl 2,2,2-trifluoroacetate. Its EINECS registry number is 206-699-0. In addition, the formula is C6H9F3O2 and the molecular weight is 170.13.
Physical properties about this chemical are: (1)ACD/LogP: 2.09; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.09; (4)ACD/LogD (pH 7.4): 2.09; (5)#H bond acceptors: 2; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 4; (8)Polar Surface Area: 26.3Å2; (9)Index of Refraction: 1.354; (10)Molar Refractivity: 32.07 cm3; (11)Molar Volume: 147.4 cm3; (12)Polarizability: 12.71×10-24cm3; (13)Surface Tension: 21.9 dyne/cm; (14)Density: 1.153 g/cm3; (15)Enthalpy of Vaporization: 33.99 kJ/mol; (16)Boiling Point: 100.7 °C at 760 mmHg; (17)Vapour Pressure: 36.3 mmHg at 25 °C.
Preparation of Acetic acid,2,2,2-trifluoro-, butyl ester: it is prepared by reaction of Trifluoroacetic acid with Butan-1-ol. The reaction needs reagent conc. sulphuric acid and other condition of heating for 16 hours. The yield is about 78%.
Uses of Acetic acid,2,2,2-trifluoro-, butyl ester: it is used to produce Diethyl 1-fluoro-2-trifluoromethyl-2-butoxyvinylphosphonate by reaction with Dibrom-F-methyl-di-aethylphosphonat. The reaction occurs with reagent n-BuLi and solvents Me3SiCl and tetrahydrofuran. It has two stages: the first stage needs 15 minutes at -78 °C and the second stage needs 30 minutes at the same temperature. The yield is about 74%.
When you are using this chemical, please be cautious about it. As a chemical, it is highly flammable and it causes burns. During using it, wear suitable protective clothing, gloves and eye/face protection. Do not breathe gas/fumes/vapour/spray and keep away from sources of ignition. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. What's more, in case of accident or if you feel unwell seek medical advice immediately.
You can still convert the following datas into molecular structure:
1. SMILES: FC(F)(F)C(=O)OCCCC
2. InChI: InChI=1/C6H9F3O2/c1-2-3-4-11-5(10)6(7,8)9/h2-4H2,1H3
3. InChIKey: CLDYDTBRUJPBGU-UHFFFAOYAK
4. Std. InChI: InChI=1S/C6H9F3O2/c1-2-3-4-11-5(10)6(7,8)9/h2-4H2,1H3
5. Std. InChIKey: CLDYDTBRUJPBGU-UHFFFAOYSA-N