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Merck
CN

556432

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

Key Documents

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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

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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

Storage Class Code

3 - Flammable liquids

WGK

WGK 3

Flash Point(F)

69.1 °F - closed cup

Flash Point(C)

20.6 °C - closed cup

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Regulatory Information

危险化学品
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Certificates of Analysis (COA)

Lot/Batch Number
MKCL9041
MKCD8666
MKBT3578V
MKBJ6985V
MKBG1514V

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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
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)
Journal of Polymer Science Part A: Polymer Chemistry, 42, 541-550 (2004)
"A Copper-Catalyzed One-Pot, Three-Component Diastereoselective Synthesis of 3-Spiroazetidinimine-2-oxindoles and Their Synthetic Transformation into Fluorescent Conjugated Indolones"
Periyaraja S, et al.
European Journal of Organic Chemistry, 2014(5), 954-965 (2014)
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