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| CAS No.: | 655-32-3 |
|---|---|
| Name: | 2,2,2,4'-TETRAFLUOROACETOPHENONE |
| Molecular Structure: | |
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| Formula: | C8H4F4O |
| Molecular Weight: | 192.113 |
| Synonyms: | Acetophenone,2,2,2,4'-tetrafluoro- (7CI,8CI);2,2,2,4'-Tetrafluoroacetophenone;2,2,2-Trifluoro-1-(4-fluorophenyl)ethanone;4-Fluorophenyl trifluoromethylketone;NSC 158171;Trifluoromethyl p-fluorophenyl ketone;p,a,a,a-Tetrafluoroacetophenone;p-Fluoro-a,a,a-trifluoroacetophenone;p-Fluorophenyl trifluoromethyl ketone; |
| EINECS: | 211-509-4 |
| Density: | 1.357 g/cm3 |
| Melting Point: | 24-27 °C |
| Boiling Point: | 178.3 °C at 760 mmHg |
| Flash Point: | 64.9 °C |
| Hazard Symbols: |
 F, Xi
|
| Risk Codes: | 11-36/37/38 |
| Safety: | 16-26-36 |
| Transport Information: | UN 1325 |
| PSA: | 17.07000 |
| LogP: | 2.57070 |
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Specification
The IUPAC name of Ethanone,2,2,2-trifluoro-1-(4-fluorophenyl)- is 2,2,2-trifluoro-1-(4-fluorophenyl)ethanone. With the CAS registry number 655-32-3, it is also named as Acetophenone, 2,2,2,4'-tetrafluoro-. In addition, its molecular formula is C8H4F4O and molecular weight is 192.11.
The other characteristics of this product can be summarized as: (1)EINECS: 211-509-4; (2)ACD/LogP: 2.20; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 2.2; (5)ACD/LogD (pH 7.4): 2.2; (6)ACD/BCF (pH 5.5): 27.87; (7)ACD/BCF (pH 7.4): 27.87; (8)ACD/KOC (pH 5.5): 376.72; (9)ACD/KOC (pH 7.4): 376.72; (10)#H bond acceptors: 1; (11)#H bond donors: 0; (12)#Freely Rotating Bonds: 1; (13)Polar Surface Area: 17.07 Å2; (14)Index of Refraction: 1.432; (15)Molar Refractivity: 36.73 cm3; (16)Molar Volume: 141.5 cm3; (17)Polarizability: 14.56×10-24cm3; (18)Surface Tension: 27.1 dyne/cm; (19)Density: 1.357 g/cm3; (20)Flash Point: 64.9 °C; (21)Melting point: 24-27 °C; (22)Enthalpy of Vaporization: 41.46 kJ/mol; (23)Boiling Point: 178.3 °C at 760 mmHg; (24)Vapour Pressure: 0.994 mmHg at 25 °C.
Preparation of Ethanone,2,2,2-trifluoro-1-(4-fluorophenyl)-: this chemical can be prepared by Dimethyl-(1-trifluoroacetyl-1H-pyridin-4-ylidene)-ammonium; Trifluoro-acetate and Fluorobenzene.
This reaction needs AlCl3 and CS2 at temperature of 35-40 °C. The reaction time is 45 hours. The yield is 51 %.
Uses of Ethanone,2,2,2-trifluoro-1-(4-fluorophenyl)-: it can react with Brome-methylene-di(tert-butyle)phosphorane to get 2-Bromo-2,2-di-tert-butyl-4-(4-fluoro-phenyl)-4-trifluoromethyl-2l5-[1,2]oxaphosphetane.
This reaction needs Diethyl ether at ambient temperature for 15 min. The yield is 70 %.
When you are using this chemical, please be cautious about it as the following: it is highly flammable. Please keep away from sources of ignition. It is also irritating to eyes, respiratory system and skin. You should wear suitable protective clothing. Moreover, in case of contact with eyes, please rinse immediately with plenty of water and seek medical advice.
People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(c1ccc(F)cc1)C(F)(F)F
(2)InChI: InChI=1/C8H4F4O/c9-6-3-1-5(2-4-6)7(13)8(10,11)12/h1-4H
(3)InChIKey: LUKLMXJAEKXROG-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C8H4F4O/c9-6-3-1-5(2-4-6)7(13)8(10,11)12/h1-4H
(5)Std. InChIKey: LUKLMXJAEKXROG-UHFFFAOYSA-N