METHYL 4,4,4-TRIFLUOROCROTONATE

The Methyl4,4,4-trifluorocrotonate, with the CAS registry number 85694-31-1, is also known as 4,4,4-Trifluorocrotonic acid methyl ester. Its EINECS number is 288-246-7. This chemical's molecular formula is C₅H₅F₃O₂ and molecular weight is 154.09. What's more, its systematic name is methyl 4,4,4-trifluorocrotonate. It should be sealed and stored in a cool and dry place. What's more, it should be protected from oxides.

Physical properties of Methyl4,4,4-trifluorocrotonate are: (1)ACD/LogP: 1.98; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 2; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 26.3 Å²; (7)Index of Refraction: 1.36; (8)Molar Refractivity: 27.5 cm³; (9)Molar Volume: 124.5 cm³; (10)Polarizability: 10.9×10^-24cm³; (11)Surface Tension: 20.9 dyne/cm; (12)Density: 1.237 g/cm³; (13)Flash Point: 32.4 °C; (14)Enthalpy of Vaporization: 36.19 kJ/mol; (15)Boiling Point: 124 °C at 760 mmHg; (16)Vapour Pressure: 13 mmHg at 25°C.

Preparation of Methyl4,4,4-trifluorocrotonate: this chemical can be prepared by (triphenyl-l5-phosphanylidene)-acetic acid methyl ester, trifluoroacetaldehyde at the temperature of 20 °C. This reaction will need solvent diethyl ether with the reaction time of 3 hours. It's a reaction of wittig reaction. The yield is about 94%.

Uses of Methyl4,4,4-trifluorocrotonate: it can be used to produce 4-trifluoromethyl-1H-pyrrole-3-carboxylic acid methyl ester. It will need reagent sodium hydride and solvents diethyl ether, dimethylsulfoxide with the reaction time of 30 min. It's a reaction of cyclization. The yield is about 36%.

When you are using this chemical, please be cautious about it as the following:
This chemical is highly flammable, so you should keep it away from sources of ignition - No smoking. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: COC(=O)C=CC(F)(F)F
(2)Isomeric SMILES: COC(=O)/C=C/C(F)(F)F
(3)InChI: InChI=1S/C5H5F3O2/c1-10-4(9)2-3-5(6,7)8/h2-3H,1H3/b3-2+
(4)InChIKey: DMMZYYLXAGRBDO-NSCUHMNNSA-N