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| CAS No.: | 93618-66-7 |
|---|---|
| Name: | METHYL 3-(TRIFLUOROMETHYL)BENZOYLACETATE |
| Article Data: | 6 |
| Molecular Structure: | |
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| Formula: | C11H9F3O3 |
| Molecular Weight: | 246.186 |
| Synonyms: | Methyl 3-trifluoromethylbenzoylacetate;Methyl 3-(trifluoromethyl)benzoylacetate;Benzenepropanoic acid, β-oxo-3-(trifluoromethyl)-, methyl ester; |
| Density: | 1.289 g/cm3 |
| Melting Point: | 94-96°C |
| Boiling Point: | 248.7 °C at 760 mmHg |
| Flash Point: | 101.2 °C |
| Appearance: | White to light yellow crystal powder |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 24/25 |
| PSA: | 43.37000 |
| LogP: | 2.45120 |
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Specification
The methyl 3-oxo-3-[3-(trifluoromethyl)phenyl]propanoate, with the CAS registry number 93618-66-7, is also called Benzenepropanoic acid, β-oxo-3-(trifluoromethyl)-, methyl ester. It is a kind of white to light yellow crystal powder, and belongs to the product category of Benzoic acid. And the molecular formula of the chemical is C11H9F3O3.
The characteristics of methyl 3-oxo-3-[3-(trifluoromethyl)phenyl]propanoate are as followings: (1)ACD/LogP: 2.40; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 4; (6)Polar Surface Area: 43.37 Å2; (7)Index of Refraction: 1.459; (8)Molar Refractivity: 52.3 cm3; (9)Molar Volume: 190.9 cm3; (10)Polarizability: 20.73×10-24cm3; (11)Surface Tension: 31.9 dyne/cm; (12)Density: 1.289 g/cm3; (13)Flash Point: 101.2 °C; (14)Enthalpy of Vaporization: 48.59 kJ/mol; (15)Boiling Point: 248.7 °C at 760 mmHg; (16)Vapour Pressure: 0.0239 mmHg at 25°C.
This chemical irritates to eyes, respiratory system and skin. Therefore, you had better avoid contact with skin and eyes while dealing with it.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: FC(F)(F)c1cccc(C(=O)CC(=O)OC)c1
(2)InChI: InChI=1/C11H9F3O3/c1-17-10(16)6-9(15)7-3-2-4-8(5-7)11(12,13)14/h2-5H,6H2,1H3
(3)InChIKey: RPRMYRPHNDGZOY-UHFFFAOYAU