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556432

Sigma-Aldrich

4-Ethynyl-α,α,α-trifluorotoluene

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
MDL number:
MFCD01861903
UNSPSC Code:
12352100
PubChem Substance ID:
24879557
NACRES:
NA.22

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.)

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

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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

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
Used to synthesize self-assembled monolayers (SAMs).

Pictograms

Flame
GHS02

Signal Word

Danger

Hazard Statements

H225

Precautionary Statements

P210

Hazard Classifications

Flam. Liq. 2

WGK

WGK 3

Flash Point(F)

closed cup

Flash Point(C)

closed cup

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Regulatory Information

危险化学品

Certificates of Analysis (COA)

Search for Certificates of Analysis (COA) by entering the products Lot/Batch Number. Lot and Batch Numbers can be found on a product’s label following the words ‘Lot’ or ‘Batch’.

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Thakker U P, et al.
Inorgorganica Chimica Acta, 411, 158- 164 (2014)
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)
Rodney T Chen et al.
Langmuir : the ACS journal of surfaces and colloids, 26(5), 3388-3393 (2009-11-12)
A brominated plasma polymer (BrPP) thin film was fabricated on a variety of substrate surfaces (silicon wafers, glass, gold, and polymers) via the radio frequency glow discharge of 1-bromopropane. This BrPP thin film was highly adherent and stable and was
"5H-Cyclopentapyrazines from 1, 2-Dialkynylimidazoles"
Kerwin.MS and Nadipuram A
Synlett, 2004(08), 1404-1408 (2004)
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