Name: ETHYL 3-(TRIFLUOROMETHYL)CROTONATE
SKU: 24490-03-7

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Basic Information

Molecular Structure:
CAS No.:	24490-03-7
Name:	ETHYL 3-(TRIFLUOROMETHYL)CROTONATE
Article Data:	7

Formula:	C₇H₉F₃O₂
Molecular Weight:	182.142
Synonyms:	Crotonicacid, 4,4,4-trifluoro-3-methyl-, ethyl ester (7CI,8CI);Ethyl3-(trifluoromethyl)-2-butenoate;Ethyl 4,4,4-trifluoro-3-methyl-2-butenoate;NSC 379425;
Density:	1.157 g/cm³
Boiling Point:	170.605 °C at 760 mmHg
Flash Point:	45.666 °C
Appearance:	clear, colorless liquid
Hazard Symbols:	F
Risk Codes:	10-36/37/38
Safety:	26-36/37/39
PSA:	26.30000
LogP:	2.05810

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Specification

The Ethyl 3-(trifluoromethyl)crotonate is an organic compound with the formula C₇H₉F₃O₂. The systematic name of this chemical is ethyl (2E)-4,4,4-trifluoro-3-methylbut-2-enoate. With the CAS registry number 24490-03-7, it is also named as 2-Butenoic acid, 4,4,4-trifluoro-3-methyl-, ethyl ester, (2E)-. Besides, it should be stored in a closed cool and dry place.

Physical properties about Ethyl 3-(trifluoromethyl)crotonate are: (1)ACD/LogP: 3.06; (2)ACD/LogD (pH 5.5): 3.06; (3)ACD/LogD (pH 7.4): 3.06; (4)ACD/BCF (pH 5.5): 124.82; (5)ACD/BCF (pH 7.4): 124.82; (6)ACD/KOC (pH 5.5): 1101.89; (7)ACD/KOC (pH 7.4): 1101.89; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 26.3 Å²; (11)Index of Refraction: 1.381; (12)Molar Refractivity: 36.61 cm³; (13)Molar Volume: 157.3 cm³; (14)Polarizability: 14.51×10^-24cm³; (15)Surface Tension: 22.4 dyne/cm; (16)Density: 1.157 g/cm³; (17)Flash Point: 45.7 °C; (18)Enthalpy of Vaporization: 40.7 kJ/mol; (19)Boiling Point: 170.6 °C at 760 mmHg; (20)Vapour Pressure: 1.46 mmHg at 25°C.

Uses of Ethyl 3-(trifluoromethyl)crotonate: it can be used to produce (E)-3-(Trifluormethyl)-2-butenol at temperature of 0 °C. It will need reagent LiAlH₄ and solvent diethyl ether with reaction time of 15 min. The yield is about 73%.

When you are using this chemical, please be cautious about it as the following:
It is flammable. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable 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)4-5(2)7(8,9)10/h4H,3H2,1-2H3/b5-4+
(3)InChIKey: OSZLARYVWBUKTG-SNAWJCMRBL
(4)Std. InChI: InChI=1S/C7H9F3O2/c1-3-12-6(11)4-5(2)7(8,9)10/h4H,3H2,1-2H3/b5-4+
(5)Std. InChIKey: OSZLARYVWBUKTG-SNAWJCMRSA-N