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| CAS No.: | 59938-06-6 |
|---|---|
| Name: | 1-Ethoxy-3-trifluoromethyl-1,3-butadiene |
| Molecular Structure: | |
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| Formula: | C7H9F3O |
| Molecular Weight: | 168.116 |
| Synonyms: | (3E)-4-Ethoxy-1,1,1-trifluorobut-3-en-2-one;(3E)-4-Ethoxy-1,1,1-trifluoro-3-buten-2-one;3-Buten-2-one,4-ethoxy-1,1,1-trifluoro-, (E)-; |
| Density: | 1.069 g/cm3 |
| Boiling Point: | 157 °C at 760 mmHg |
| Flash Point: | 54.8 °C |
| PSA: | 9.23000 |
| LogP: | 2.65510 |
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Specification
The 3-Buten-2-one, 4-ethoxy-1, 1, 1-trifluoro-, (3E)-, with the CAS registry number 59938-06-6, is also known as (3E)-4-Ethoxy-1, 1, 1-trifluoro-3-buten-2-one. This chemical's molecular formula is C7H9F3O and molecular weight is 166.141. What's more, its systematic name is (1E)-1-Ethoxy-3-(trifluoromethyl)buta-1, 3-diene.
Physical properties about 3-Buten-2-one, 4-ethoxy-1, 1, 1-trifluoro-, (3E)- are: (1)ACD/LogP: 2.61; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.61; (4)ACD/LogD (pH 7.4): 2.61; (5)ACD/BCF (pH 5.5): 56.31; (6)ACD/BCF (pH 7.4): 56.31; (7)ACD/KOC (pH 5.5): 623.29; (8)ACD/KOC (pH 7.4): 623.29; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 9.23 Å2; (13)Index of Refraction: 1.383; (14)Molar Refractivity: 36.3 cm3; (15)Molar Volume: 155.3 cm3; (16)Polarizability: 14.39×10-24 cm3; (17)Surface Tension: 19.4 dyne/cm; (18)Density: 1.069 g/cm3; (19)Flash Point: 54.8 °C; (20)Enthalpy of Vaporization: 37.75 kJ/mol; (21)Boiling Point: 157 °C at 760 mmHg; (22)Vapour Pressure: 3.63 mmHg at 25 °C.
Preparation of 3-Buten-2-one, 4-ethoxy-1, 1, 1-trifluoro-, (3E)-: this chemical is prepared by reaction of Trifluoroacetic acid anhydride with Ethoxyethene. The reaction needs reagent DMAP and solvent CH2Cl2. The reaction time is 19 hours with reaction temperature of 0 °C. The yield is about 81 %.
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Uses of 3-Buten-2-one, 4-ethoxy-1, 1, 1-trifluoro-, (3E)-: it is used to produce other chemicals. For example, it is used to produce 1, 1, 1-Trifluoro-4-pyrrolidin-1-yl-but-3-en-2-one at ambient temperature. The reaction needs solvent Acetonitrile. The yield is about 100 %.
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You can still convert the following datas into molecular structure:
(1) SMILES: FC(F)(F)C(=C)\C=C\OCC
(2) InChI: InChI=1/C7H9F3O/c1-3-11-5-4-6(2)7(8,9)10/h4-5H,2-3H2,1H3/b5-4+
(3) InChIKey: GBDJZMNUWNFRIF-SNAWJCMRBO