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| CAS No.: | 202664-54-8 |
|---|---|
| Name: | 3'-FLUORO-5'-(TRIFLUOROMETHYL)ACETOPHENONE |
| Molecular Structure: | |
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|
|
| Formula: | C9H6F4O |
| Molecular Weight: | 206.14 |
| Synonyms: | 1-[3-Fluoro-5-(trifluoromethyl)phenyl]ethanone; |
| Density: | 1.299 g/cm3 |
| Boiling Point: | 180.6 °C at 760 mmHg |
| Flash Point: | 65.9 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 17.07000 |
| LogP: | 3.04710 |
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Specification
The Ethanone,1-[3-fluoro-5-(trifluoromethyl)phenyl]-, with the CAS registry number 202664-54-8, is also known as 1-Acetyl-5-fluoro-3-(trifluoromethyl)benzene. This chemical's molecular formula is C9H6F4O and molecular weight is 206.14. What's more, both its IUPAC name and systematic name are the same which is called 1-[3-Fluoro-5-(trifluoromethyl)phenyl]ethanone. It should be kept in a cold, airtight and dry place.
Physical properties about Ethanone,1-[3-fluoro-5-(trifluoromethyl)phenyl]- are: (1) ACD/LogP: 2.66; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 2.66; (4) ACD/LogD (pH 7.4): 2.66; (5) ACD/BCF (pH 5.5): 62.23; (6) ACD/BCF (pH 7.4): 62.23; (7) ACD/KOC (pH 5.5): 669.5; (8) ACD/KOC (pH 7.4): 669.5; (9) #H bond acceptors: 1; (10) #H bond donors: 0; (11) #Freely Rotating Bonds: 1; (12) Polar Surface Area: 17.07 Å2; (13) Index of Refraction: 1.433; (14) Molar Refractivity: 41.25 cm3; (15) Molar Volume: 158.6 cm3; (16) Surface Tension: 25.5 dyne/cm; (17) Density: 1.299 g/cm3; (18)Flash Point: 65.9 °C; (19) Enthalpy of Vaporization: 41.68 kJ/mol; (20) Boiling Point: 180.6 °C at 760 mmHg; (21) Vapour Pressure: 0.89 mmHg at 25 °C.
When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin. Therefore, you should wear suitable protective clothing. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: FC(F)(F)c1cc(cc(F)c1)C(=O)C
(2) InChI: InChI=1/C9H6F4O/c1-5(14)6-2-7(9(11,12)13)4-8(10)3-6/h2-4H,1H3
(3) InChIKey: BDIYAWLPLVWTJY-UHFFFAOYAH