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
• 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

Properties

• 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

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).

Safety Information

• pictograms: GHS02
• signalword: Danger
• hcodes: H225
• pcodes: P210
• Hazard Classifications: Flam. Liq. 2
• Storage Class: 3 - Flammable liquids
• wgk_germany: 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