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| CAS No.: | 14533-84-7 |
|---|---|
| Name: | PENTAFLUOROPHENYL TRIFLUOROACETATE |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C8F8O2 |
| Molecular Weight: | 280.074 |
| Synonyms: | Aceticacid, trifluoro-, pentafluorophenyl ester (7CI,8CI,9CI);Pentafluorophenyltrifluoroacetate;Trifluoroacetic acid pentafluorophenyl ester;(2,3,4,5,6-Pentafluorophenyl) 2,2,2-trifluoroacetate;2-[N,N-Bis(trifluoromethylsulphonyl)amino]-5-chloropyridine; |
| EINECS: | 212-235-8 |
| Density: | 1.702 g/cm3 |
| Melting Point: | 4°C(lit.) |
| Boiling Point: | 122.5 °C at 760 mmHg |
| Flash Point: | 52.2 °C |
| Solubility: | Soluble in water at 122.5°Cat760mmHg. |
| Appearance: | Clear colorless liquid |
| Hazard Symbols: |
 F, Xi
|
| Risk Codes: | 10-36/37/38 |
| Safety: | 16-26-36 |
| PSA: | 26.30000 |
| LogP: | 2.84980 |
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Specification
The Acetic acid,2,2,2-trifluoro-, 2,3,4,5,6-pentafluorophenyl ester, with the CAS registry number 14533-84-7, is also known as 2-[N,N-Bis(trifluoromethylsulphonyl)amino]-5-chloropyridine. This chemical's molecular formula is C8F8O2 and molecular weight is 280.07. What's more, its systematic name is (2,3,4,5,6-pentafluorophenyl) 2,2,2-trifluoroacetate.
Physical properties of Acetic acid,2,2,2-trifluoro-, 2,3,4,5,6-pentafluorophenyl ester are: (1)ACD/LogP: 3.97; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.97; (4)ACD/LogD (pH 7.4): 3.97; (5)ACD/BCF (pH 5.5): 610.31; (6)ACD/BCF (pH 7.4): 610.31; (7)ACD/KOC (pH 5.5): 3431.62; (8)ACD/KOC (pH 7.4): 3431.62; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.379; (14)Molar Refractivity: 38.01 cm3; (15)Molar Volume: 164.5 cm3; (16)Polarizability: 15.07×10-24cm3; (17)Surface Tension: 25 dyne/cm; (18)Density: 1.702 g/cm3; (19)Flash Point: 52.2 °C; (20)Enthalpy of Vaporization: 36.05 kJ/mol; (21)Boiling Point: 122.5 °C at 760 mmHg; (22)Vapour Pressure: 13.9 mmHg at 25°C.
Preparation of Acetic acid,2,2,2-trifluoro-, 2,3,4,5,6-pentafluorophenyl ester: this chemical can be prepared by trifluoroacetic acid anhydride and pentafluorophenol at the temperature of 40 °C. The yield is about 88%.
Uses of Acetic acid,2,2,2-trifluoro-, 2,3,4,5,6-pentafluorophenyl ester: it can be used to produce 3-(2-hydroxy-phenyl)-acrylic acid pentafluorophenyl ester. It will need reagent pyridine and solvent ethyl acetate with the reaction time of 3 hours. The yield is about 90%.
When you are using this chemical, please be cautious about it as the following:
This chemical is flammable, so you should keep it away from sources of ignition - No smoking. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1(=C(C(=C(C(=C1F)F)F)F)F)OC(=O)C(F)(F)F
(2)InChI: InChI=1S/C8F8O2/c9-1-2(10)4(12)6(5(13)3(1)11)18-7(17)8(14,15)16
(3)InChIKey: VCQURUZYYSOUHP-UHFFFAOYSA-N