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CAS No.: | 128227-97-4 |
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Name: | ETHYL 2-METHYL-4,4,4-TRIFLUOROCROTONATE |
Molecular Structure: | |
Formula: | C7H9F3O2 |
Molecular Weight: | 182.14 |
Synonyms: | Ethyl 2-methyl-4,4,4-trifluorocrotonate; |
Density: | 1.157 g/cm3 |
Boiling Point: | 170.6 °C at 760 mmHg |
Flash Point: | 45.7 °C |
Hazard Symbols: | F;Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-36/37/39 |
PSA: | 26.30000 |
LogP: | 2.05810 |
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The 2-Butenoic acid,4,4,4-trifluoro-2-methyl-, ethyl ester, with the CAS registry number of 128227-97-4, is also known as Ethyl 2-methyl-4,4,4-trifluorocrotonate. Its molecular formula is C7H9F3O2 and molecular weight is 182.14. What's more, its IUPAC name is Ethyl (E)-4,4,4-trifluoro-2-methylbut-2-enoate.
Physical properties about the 2-Butenoic acid,4,4,4-trifluoro-2-methyl-, ethyl ester are: (1)ACD/LogP: 3.06; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.06; (4)ACD/LogD (pH 7.4): 3.06; (5)ACD/BCF (pH 5.5): 124.82; (6)ACD/BCF (pH 7.4): 124.82; (7)ACD/KOC (pH 5.5): 1101.89; (8)ACD/KOC (pH 7.4): 1101.89; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.381; (14)Molar Refractivity: 36.61 cm3; (15)Molar Volume: 157.3 cm3; (16)Surface Tension: 22.4 dyne/cm; (17)Density: 1.157 g/cm3; (18)Flash Point: 45.7 °C; (19)Enthalpy of Vaporization: 40.7 kJ/mol; (20)Boiling Point: 170.6 °C at 760 mmHg; (21)Vapour Pressure: 1.46 mmHg at 25 °C.
Uses: it is used to produce other chemicals. For example, it is used to produce 4,4,4-Trifluoro-2-methyl-but-2-en-1-ol. This reaction needs reagent LiAlH4. Meanwhile, it needs solvent Diethyl ether. The reaction time is 30 min with reaction temperature of 0 °C. The yield is about 94 %.
When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice. In addition, during using it, wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1) SMILES: FC(F)(F)/C=C(/C(=O)OCC)C
(2) InChI: InChI=1/C7H9F3O2/c1-3-12-6(11)5(2)4-7(8,9)10/h4H,3H2,1-2H3/b5-4+
(3) InChIKey: PQNRXTIKMSOZQI-SNAWJCMRBP