4'-TRIFLUOROMETHYLPHENYL ACETYLENE

Base Information

• Chemical Name: 4'-TRIFLUOROMETHYLPHENYL ACETYLENE
• CAS No.: 705-31-7
• Molecular Formula: C9H5F3
• Molecular Weight: 170.134
• Hs Code.: 29039990
• European Community (EC) Number: 628-941-8
• DSSTox Substance ID: DTXSID20402209
• Nikkaji Number: J1.144.595K
• Wikidata: Q72512278
• Mol file: 705-31-7.mol

Synonyms:Toluene,p-ethynyl-a,a,a-trifluoro- (7CI,8CI);1-Ethynyl-4-(trifluoromethyl)benzene;4-(Trifluoromethyl)ethynylbenzene;4-(Trifluoromethyl)phenylacetylene;4-Ethynyl(trifluoromethyl)benzene;4-Ethynyl-a,a,a-trifluorotoluene;4-Trifluorophenylacetylene;[4-(Trifluoromethyl)phenyl]ethyne;p-(Trifluoromethyl)phenylacetylene;

Chemical Property of 4'-TRIFLUOROMETHYLPHENYL ACETYLENE

Chemical Property:

• Vapor Pressure: 3.945mmHg at 25°C
• Refractive Index: n20/D 1.4650(lit.)
• Boiling Point: 155.192 °C at 760 mmHg
• Flash Point: 40.245 °C
• PSA: 0.00000
• Density: 1.216 g/cm³
• LogP: 2.68670
• Storage Temp.: under inert gas (nitrogen or Argon) at 2–8 °C
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 170.03433465
• Heavy Atom Count: 12
• Complexity: 188

Purity/Quality:

98%, ^*data from raw suppliers

1-Ethynyl-4-(trifluoromethyl)benzene ^*data from reagent suppliers

Safty Information:

• Pictogram(s): F,Xi,F+
• Hazard Codes: F,Xi,F+
• Statements: 11
• Safety Statements: 16-26-36-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C#CC1=CC=C(C=C1)C(F)(F)F
• Uses: 4-Ethynyl-α,α,α-trifluorotoluene may be used to synthesize the following: 6,13-bis(4-trifluoromethylphenylethynyl)pentacene1,2-dialkynylimidazolestrans-[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

Technology Process of 4'-TRIFLUOROMETHYLPHENYL ACETYLENE

There total 27 articles about 4'-TRIFLUOROMETHYLPHENYL ACETYLENE which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 86.0%

1-(2,2-dibromovinyl)-4-(trifluoromethyl)benzeney (131356-53-1) → 4-trifluoromethylphenylacetylene (705-31-7)

Guidance literature:

With caesium carbonate; dimethyl sulfoxide; at 115 ℃; for 12h;

DOI:10.1016/j.tetlet.2010.12.071

Reference yield: 82.0%

1-(4-trifluoromethylphenyl)-2-trimethylsilylethyne (40230-95-3) → 4-trifluoromethylphenylacetylene (705-31-7)

Guidance literature:

With potassium carbonate; In methanol; at 22 ℃; for 1h;

DOI:10.1039/d0cc04525j

Reference yield: 80.0%

anti-2,3-dibromo-3-(4-trifluoromethyl)propanoic acid → 4-trifluoromethylphenylacetylene (705-31-7)

Guidance literature:

With potassium carbonate; In dimethyl sulfoxide; at 115 ℃; for 12h;

DOI:10.1002/cjoc.201180402

upstream raw materials:

1-(4-trifluoromethylphenyl)-2-trimethylsilylethyne

1-(1,2-dibromoethyl)-4-(trifluoromethyl)benzene

1-(2,2-Dichloro-1-fluoro-vinyl)-4-trifluoromethyl-benzene

1-(2-bromovinyl)-4-(trifluoromethyl)benzene

Downstream raw materials:

2-acetyl-2-(p-trifluoromethylphenyletynyl)-3,4-dihydronaphtalen-1(2H)-one

1-nitro-1-(p-trifluoromethylphenylethynyl)cyclohexane

[2-(3,4-Dimethoxy-phenyl)-ethyl]-{2-[5-methoxy-2-(4-trifluoromethyl-phenylethynyl)-phenyl]-1-methyl-ethyl}-methyl-amine

Acetic acid (2R,3S,5R)-2-acetoxymethyl-5-[2,4-dioxo-5-(4-trifluoromethyl-phenylethynyl)-3,4-dihydro-2H-pyrimidin-1-yl]-tetrahydro-furan-3-yl ester

Refernces

• 1、 Lork, Enno,Ramirez Y Medina, Isabel-Maria,Rohdenburg, Markus,Staubitz, Anne. "Aggregation induced emission-emissive stannoles in the solid state". supporting information. p. 9775 - 9778. Retrieved 2020/09/07.
• 2、 Fluch, Ulrike,McCarthy, Brian D.,Ott, Sascha. "Post synthetic exchange enables orthogonal click chemistry in a metal organic framework". supporting information. p. 45 - 49. Retrieved 2019/01/04.