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| CAS No.: | 400-38-4 |
|---|---|
| Name: | ISOPROPYL TRIFLUOROACETATE |
| Article Data: | 46 |
| Molecular Structure: | |
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|
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| Formula: | C5H7F3O2 |
| Molecular Weight: | 156.105 |
| Synonyms: | Aceticacid, trifluoro-, 1-methylethyl ester (9CI);Acetic acid, trifluoro-, isopropylester (6CI,7CI,8CI); |
| EINECS: | 206-922-1 |
| Density: | 1.189 g/cm3 |
| Melting Point: | <-78oC |
| Boiling Point: | 74.46 °C at 760 mmHg |
| Flash Point: | -8.889 °C |
| Appearance: | clear colorless liquid |
| Hazard Symbols: |
 F, C
|
| Risk Codes: | 11-34-36/37 |
| Safety: | 16-26-27-36/37/39-45 |
| Transport Information: | UN 2924 3/PG 2 |
| PSA: | 26.30000 |
| LogP: | 1.50030 |
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Specification
The CAS register number of Acetic acid,2,2,2-trifluoro-, 1-methylethyl ester is 400-38-4. It also can be called as Isopropyl trifluoroacetate and the IUPAC name about this chemical is propan-2-yl 2,2,2-trifluoroacetate. The molecular formula about this chemical is C5H7F3O2 and the molecular weight is 156.1. It belongs to the following product categories which include C2 to C5; Carbonyl Compounds; Esters and so on.
Physical properties about Acetic acid,2,2,2-trifluoro-, 1-methylethyl ester are: (1)ACD/LogP: 1.38; (2)ACD/LogD (pH 5.5): 1.38; (3)ACD/LogD (pH 7.4): 1.38; (4)ACD/BCF (pH 5.5): 6.58; (5)ACD/BCF (pH 7.4): 6.58; (6)ACD/KOC (pH 5.5): 134.02; (7)ACD/KOC (pH 7.4): 134.02; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 26.3Å2; (11)Index of Refraction: 1.338; (12)Molar Refractivity: 27.4 cm3; (13)Molar Volume: 131.3 cm3; (14)Polarizability: 10.86x10-24cm3; (15)Surface Tension: 19.7 dyne/cm; (16)Enthalpy of Vaporization: 31.57 kJ/mol; (17)Boiling Point: 74.5 °C at 760 mmHg; (18)Vapour Pressure: 109 mmHg at 25°C.
Uses of Acetic acid,2,2,2-trifluoro-, 1-methylethyl ester: it can be used to produce 2-isopropoxy-4-phenoxymethyl-2-trifluoromethyl-[1,3]dioxolane with phenoxymethyl-oxirane at temperature of 90 ℃. This reaction will need reagent 5percent tetrabutylammonium bromide with reaction time of 48 hours. The yield is about 55%.
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When you are using this chemical, please be cautious about it as the following:
This chemical is highly flammable. It can cause burns. It is irritating to eyes and respiratory system. If you want to use this chemical, please keep away from sources of ignition and take off immediately all contaminated clothing. When you are using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. 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: FC(F)(F)C(=O)OC(C)C
(2)InChI: InChI=1/C5H7F3O2/c1-3(2)10-4(9)5(6,7)8/h3H,1-2H3
(3)InChIKey: ASAXRKSDVDALDT-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C5H7F3O2/c1-3(2)10-4(9)5(6,7)8/h3H,1-2H3
(5)Std. InChIKey: ASAXRKSDVDALDT-UHFFFAOYSA-N