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556432

4-Ethynyl-α,α,α-trifluorotoluene

Name: 4-Ethynyl-<I>α,α,α</I>-trifluorotoluene
Brand: ALDRICH

97%

Synonym(s):

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

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About This Item

Linear Formula:

HC≡CC₆H₄CF₃

CAS Number:

705-31-7

Molecular Weight:

170.13

NACRES:

NA.22

PubChem Substance ID:

24879557

UNSPSC Code:

12352100

MDL number:

MFCD01861903

Assay:

97%

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Properties

Quality Level

100

assay

97%

refractive index

n20/D 1.4650 (lit.)

bp

78-80 °C/2 mmHg (lit.)

density

1.043 g/mL at 25 °C (lit.)

functional group

fluoro

SMILES string

FC(F)(F)c1ccc(cc1)C#C

InChI

1S/C9H5F3/c1-2-7-3-5-8(6-4-7)9(10,11)12/h1,3-6H

InChI key

XTKBMZQCDBHHKY-UHFFFAOYSA-N

Description

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.

Application

Used to synthesize self-assembled monolayers (SAMs).

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

signalword

Danger

Hazard Classifications

Flam. Liq. 2

Storage Class

3 - Flammable liquids

wgk

WGK 3

flash_point_f

69.1 °F - closed cup

flash_point_c

20.6 °C - closed cup

ppe

Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter

Regulatory Information

危险化学品

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Journal of Polymer Science Part A: Polymer Chemistry, 42, 541-550 (2004)

Synthesis of α, β-Alkynyl Esters and Unsymmetrical Maleate Esters Catalyzed by Pd/C; An Efficient Phosphine-Free Catalytic System for Oxidative Alkoxycarbonylation of Terminal Alkynes.

Gadge ST and Bhanage BM.

Synlett, 24(8), 981-986 (2013)

Thakker U P, et al.

Inorgorganica Chimica Acta, 411, 158- 164 (2014)

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Global Trade Item Number

SKU	GTIN
556432-5G	04061832582757