CAS No.79424-03-6,ETHYL 4,4,4-TRIFLUORO-2-BUTYNOATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	79424-03-6
Name:	ETHYL 4,4,4-TRIFLUORO-2-BUTYNOATE
Article Data:	8

Formula:	C₆H₅F₃O₂
Molecular Weight:	166.1
Synonyms:	Ethyl4,4,4-trifluoro-2-butynoate97%;
Density:	1.27 g/cm³
Boiling Point:	116.5 °C at 760 mmHg
Flash Point:	24.6 °C
Solubility:	Soluble in water (partly).
Hazard Symbols:	XiF
Risk Codes:	11-36/37/38
Safety:	16-26-36/37/39
Transport Information:	UN 3272
PSA:	26.30000
LogP:	1.11520

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Specification

The 2-Butynoic acid,4,4,4-trifluoro-, ethyl ester, with the CAS registry number of 79424-03-6, is also known as Ethyl 4,4,4-trifluoro-2-butynoate 97 %. It belongs to the product categories of C6 to C7; Carbonyl Compounds; Esters. This chemical's molecular formula is C₆H₅F₃O₂ and molecular weight is 166.1. What's more, its systematic name is called Ethyl 4,4,4-trifluorobut-2-ynoate.

Physical properties about the 2-Butynoic acid,4,4,4-trifluoro-, ethyl ester are: (1)ACD/LogP: 3.49; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.49; (4)ACD/LogD (pH 7.4): 3.49; (5)ACD/BCF (pH 5.5): 264.41; (6)ACD/BCF (pH 7.4): 264.41; (7)ACD/KOC (pH 5.5): 1885.69; (8)ACD/KOC (pH 7.4): 1885.69; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.377; (14)Molar Refractivity: 30.08 cm³; (15)Molar Volume: 130.7 cm³; (16)Surface Tension: 26.7 dyne/cm; (17)Density: 1.27 g/cm³; (18)Flash Point: 24.6 °C; (19)Enthalpy of Vaporization: 35.48 kJ/mol; (20)Boiling Point: 116.5 °C at 760 mmHg; (21)Vapour Pressure: 18.2 mmHg at 25 °C.

Preparation: this chemical is prepared by reaction of Carbonochloridic acid ethyl ester with 3,3,3-Trifluoro-propyne. The reaction needs reagents n-Butyl-Li, H₂O and solvent Dibutyl ether. The reaction time is 4.0 hours with reaction temperature of -78 ℃. The yield is about 39 %.

Uses: it can react with Furan to give 3-Trifluoromethyl-7-oxa-bicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid ethyl ester. The reaction time is 48 hours with reaction temperature of 50 ℃. The yield is about 51 %.

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. During using it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice. Besides, this chemical is highly flammable. Hence, keep it away from sources of ignition.

You can still convert the following datas into molecular structure:
(1) SMILES:FC(F)(F)C#CC(=O)OCC
(2) InChI:InChI=1/C6H5F3O2/c1-2-11-5(10)3-4-6(7,8)9/h2H2,1H3
(3) InChIKey:SFDRHPQGYUYYNX-UHFFFAOYAC