Benzene, 1-(1-propynyl)-4-(trifluoromethyl)-

Base Information

• Chemical Name: Benzene, 1-(1-propynyl)-4-(trifluoromethyl)-
• CAS No.: 79756-87-9
• Molecular Formula: C10H7F3
• Molecular Weight: 184.161
• DSSTox Substance ID: DTXSID50415645
• Nikkaji Number: J1.904.139E
• Wikidata: Q82224599
• Mol file: 79756-87-9.mol

Synonyms:Benzene, 1-(1-propynyl)-4-(trifluoromethyl)-;79756-87-9;ghl.PD_Mitscher_leg0.320;SCHEMBL3827578;DTXSID50415645;XDDMYDOLHOXGAF-UHFFFAOYSA-N;1-[4-(Trifluoromethyl)phenyl]-1-propyne;1-(prop-1-ynyl)-4-(trifluoromethyl)benzene

Chemical Property of Benzene, 1-(1-propynyl)-4-(trifluoromethyl)-

Chemical Property:

• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 184.04998471
• Heavy Atom Count: 13
• Complexity: 220

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC#CC1=CC=C(C=C1)C(F)(F)F

Technology Process of Benzene, 1-(1-propynyl)-4-(trifluoromethyl)-

There total 15 articles about Benzene, 1-(1-propynyl)-4-(trifluoromethyl)- 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: 85.0%

1-cyano-1-(4-(trifluoromethyl)phenyl)ethyl diethyl phosphate (1469462-84-7) → 1-(prop-1-ynyl)-4-trifluoromethylbenzene (79756-87-9)

Guidance literature:

With trimethylsilylazide;

DOI:10.1021/acs.joc.7b00346

Reference yield: 81.0%

1,2-dichloro-1-(4-trifluoromethylphenyl)propene (126065-85-8,126065-86-9) → 1-(prop-1-ynyl)-4-trifluoromethylbenzene (79756-87-9)

Guidance literature:

With magnesium; ethylene dibromide; In tetrahydrofuran; Heating;

Reference yield: 71.0%

2-Butynoic acid (590-93-2) + 4-Iodobenzotrifluoride (455-13-0) → 1-(prop-1-ynyl)-4-trifluoromethylbenzene (79756-87-9)

Guidance literature:

With bis-triphenylphosphine-palladium(II) chloride; 1,8-diazabicyclo[5.4.0]undec-7-ene; 1,4-di(diphenylphosphino)-butane; In dimethyl sulfoxide; at 110 ℃; for 12h; Schlenk technique; Inert atmosphere;

DOI:10.1021/acs.orglett.8b00321

upstream raw materials:

1,2-dichloro-1-(4-trifluoromethylphenyl)propene

4-trifluoromethylphenylacetylene

methyl iodide

p-trifluoromethylphenyl bromide

Downstream raw materials:

1,2-bis(4-(trifluoromethyl)phenyl)ethyne

4-trifluoromethyl propiophenone

1-[(4-trifluoromethyl)phenyl]-2-propanone

C₂₄H₁₈F₃NO