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4-Ethynyl-α,α,α-trifluorotoluene

ALDRICH/556432 - 97%

Synonym: 1-Ethynyl-4-(trifluoromethyl)benzen; 1-Ethynyl-4-(trifluoromethyl)benzene; 1-Trifluoromethyl-4-ethynylbenzene; 4-(Trifluoromethyl)phenylacetylene; 4-Ethynyl(trifluoromethyl)benzene; 4-Ethynyl-trifluorotoluene; 4-Trifluorophenylacetylene; [4-(Trifluoromethyl)phenyl]ethyne; p-(Trifluoromethyl)phenylacetylene

CAS Number: 705-31-7
Empirical Formula (Hill Notation): C9H5F3
Molecular Weight: 170.13
MDL Number: MFCD01861903
Linear Formula: HC≡CC6H4CF3
Product Type: Chemical
Catalog Number PKG Qty. Price Quantity
45-556432-5G 5 g
 $124.00
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assay 97%
bp 78-80 °C/2 mmHg (lit.)
density 1.043 g/mL at 25 °C (lit.)
InChI 1S/C9H5F3/c1-2-7-3-5-8(6-4-7)9(10,11)12/h1,3-6H
InChI key XTKBMZQCDBHHKY-UHFFFAOYSA-N
refractive index n20/D 1.4650 (lit.)
SMILES string FC(F)(F)c1ccc(cc1)C#C
Application: 4-Ethynyl-α,α,α-trifluorotoluene may be used to synthesize the following:
•  6,13-bis(4-trifluoromethylphenylethynyl)pentacene
• 1,2-dialkynylimidazoles
• trans-[Co(cyclam)(p-CCC6H4CF3)2]OTf complex (where cyclam - 1,4,8,11-tetraazacyclotetradecane; 4-ethynyl-α,α,α-trifluorotoluene - p-CCC6H4CF3; OTf- trifluoromethane sulfonate)
• 3-spiroazetidinimine-2-oxindoles
Application: Used to synthesize self-assembled monolayers (SAMs).
General description: 4-Ethynyl-α,α,α-trifluorotoluene reacts with ethanol to afford the corresponding α,β-alkynyl ester. 4-Ethynyl-α,α,α-trifluorotoluene plays the role of a functionalized alkyne in copper-catalyzed azide-alkyne cycloaddition (CuAAC) reaction on BrPP thin films.
Packaging: 5 g in glass bottle
Symbol GHS02  GHS02
Signal word Danger
Hazard statements H225
Precautionary statements P210
Hazard Codes F
Risk Statements 11
Safety Statements 16-26-36-45
RIDADR UN 1993BE 3 / PGII
WGK Germany WGK 3
Flash Point(F) 69.1 °F - closed cup
Flash Point(C) 20.6 °C - closed cup
Purity 97%
bp 78-80 °C/2 mmHg (lit.)
Density 1.043 g/mL at 25 °C (lit.)
Refractive Index n20/D 1.4650 (lit.)
UNSPSC 12352100

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