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| CAS No.: | 684-76-4 |
|---|---|
| Name: | 5,5,5-TRIFLUORO-4-OXOPENTANOIC ACID |
| Molecular Structure: | |
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| Formula: | C5H5F3O3 |
| Molecular Weight: | 170.088 |
| Synonyms: | 5,5,5-Trifluoro-4-oxopentanoic acid; |
| Density: | 1.426 g/cm3 |
| Boiling Point: | 213.1 °C at 760 mmHg |
| Flash Point: | 82.7 °C |
| PSA: | 54.37000 |
| LogP: | 0.98260 |
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- Total:15 Page 1 of 1 1
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Specification
The CAS register number of Pentanoic acid,5,5,5-trifluoro-4-oxo- is 684-76-4. The systematic name about this chemical is 5,5,5-trifluoro-4-oxopentanoic acid. The molecular formula about this chemical is C5H5F3O3 and the molecular weight is 170.09.
Physical properties about Pentanoic acid,5,5,5-trifluoro-4-oxo- are: (1)ACD/LogP: 0.78; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1.75; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 3; (7)#H bond donors: 1; (8)#Freely Rotating Bonds: 3; (9)Polar Surface Area: 54.37 Å2; (10)Index of Refraction: 1.374; (11)Molar Refractivity: 27.26 cm3; (12)Molar Volume: 119.2 cm3; (13)Polarizability: 10.8x10-24cm3; (14)Surface Tension: 31.1 dyne/cm; (15)Density: 1.426 g/cm3; (16)Flash Point: 82.7 °C; (17)Enthalpy of Vaporization: 49.52 kJ/mol; (18)Boiling Point: 213.1 °C at 760 mmHg; (19)Vapour Pressure: 0.0653 mmHg at 25 °C.
Preparation: this chemical can be prepared by 3-(5-butyl-4-sec-butyl-5-hydroxy-2-trifluoromethyl-2,5-dihydro-oxazol-2-yl)-propionic acid tert-butyl ester. This reaction will need reagent of HCO2H. The reaction time is 12 hours with reaction temperature of 25 °C. The yield is about 75%.
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Uses of Pentanoic acid,5,5,5-trifluoro-4-oxo-: it can be used to produce 5-hydroxy-1-(2-thienyl)-5-trifluoromethyl-2-pyrrolidinone with 2-thiophen-3-yl-ethylamine. This reaction will need reagent of benzene. This reaction needs heating. The yield is about 89%.
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You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)C(=O)CCC(O)=O
(2)InChI: InChI=1/C5H5F3O3/c6-5(7,8)3(9)1-2-4(10)11/h1-2H2,(H,10,11)
(3)InChIKey: JUYJVMZMNMXMCE-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C5H5F3O3/c6-5(7,8)3(9)1-2-4(10)11/h1-2H2,(H,10,11)
(5)Std. InChIKey: JUYJVMZMNMXMCE-UHFFFAOYSA-N