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| CAS No.: | 1533-03-5 |
|---|---|
| Name: | 3'-(TRIFLUOROMETHYL)PROPIOPHENONE |
| Article Data: | 11 |
| Molecular Structure: | |
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| Formula: | C10H9F3O |
| Molecular Weight: | 202.176 |
| Synonyms: | Propiophenone,3'-(trifluoromethyl)- (7CI,8CI);1-[3-(Trifluoromethyl)phenyl]propan-1-one;Ethyl 3-(trifluoromethyl)phenyl ketone;1-[3-(Trifluoromethyl)phenyl]propanone;m-Trifluoromethylpropiophenone;Propiophenone, 3'-(trifluoromethyl); |
| Density: | 1.182 g/cm3 |
| Melting Point: | 18 °C |
| Boiling Point: | 201.7 °C at 760 mmHg |
| Flash Point: | 91.1 °C |
| Appearance: | colorless transparent liquid or solid |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 17.07000 |
| LogP: | 3.29810 |
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Specification
The 1-Propanone, 1-[3-(trifluoromethyl)phenyl]-, with the CAS registry number 1533-03-5, is also known as Ethyl 3-(trifluoromethyl)phenyl ketone. It belongs to the product categories of C10; Carbonyl Compounds; Ketones. This chemical's molecular formula is C10H9F3O and molecular weight is 202.17. What's more, its systematic name is 1-[3-(trifluoromethyl)phenyl]propan-1-one. It is used as pharmaceutical intermediates. It should be sealed and stored in a cool and dry place. Moreover, it should be ensured that the workshop is well ventilated or equipped with exhaust devices.
Physical properties of 1-Propanone, 1-[3-(trifluoromethyl)phenyl]- are: (1)ACD/LogP: 3.25; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.25; (4)ACD/LogD (pH 7.4): 3.25; (5)ACD/BCF (pH 5.5): 174.39; (6)ACD/BCF (pH 7.4): 174.39; (7)ACD/KOC (pH 5.5): 1399.88; (8)ACD/KOC (pH 7.4): 1399.88; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.449; (14)Molar Refractivity: 45.89 cm3; (15)Molar Volume: 170.9 cm3; (16)Polarizability: 18.19×10-24cm3; (17)Surface Tension: 26.9 dyne/cm; (18)Density: 1.182 g/cm3; (19)Flash Point: 91.1 °C; (20)Enthalpy of Vaporization: 43.79 kJ/mol; (21)Boiling Point: 201.7 °C at 760 mmHg; (22)Vapour Pressure: 0.304 mmHg at 25°C.
Uses of 1-Propanone, 1-[3-(trifluoromethyl)phenyl]-: it can be used to produce 2-methyl-3-pyrrolidin-1-yl-1-(3-trifluoromethyl-phenyl)-propan-1-one by heating. It will need reagent HCl (gas) and solvent propan-2-ol. The yield is about 33%.
![1-Propanone, 1-[3-(trifluoromethyl)phenyl]- can be used to produce 2-methyl-3-pyrrolidin-1-yl-1-(3-trifluoromethyl-phenyl)-propan-1-one by heating](/UserFilesUpload/Uses of 1-Propanone, 1-[3-(trifluoromethyl)phenyl]-.jpeg)
When you are using this chemical, please be cautious about it as the following:
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)InChI: InChI=1S/C10H9F3O/c1-2-9(14)7-4-3-5-8(6-7)10(11,12)13/h3-6H,2H2,1H3
(2)InChIKey: UBTPNKXHYILGJU-UHFFFAOYSA-N
(3)Canonical SMILES: CCC(=O)C1=CC(=CC=C1)C(F)(F)F