3-[4-(Trifluoromethyl)phenyl]prop-2-ynoic acid

Base Information

• Chemical Name: 3-[4-(Trifluoromethyl)phenyl]prop-2-ynoic acid
• CAS No.: 3792-88-9
• Molecular Formula: C10H5F3O2
• Molecular Weight: 214.144
• European Community (EC) Number: 838-862-2
• Nikkaji Number: J2.898.166J
• Mol file: 3792-88-9.mol

Synonyms:3-[4-(trifluoromethyl)phenyl]prop-2-ynoic acid;3792-88-9;3-(4-(trifluoromethyl)phenyl)propiolic acid;SCHEMBL670709;MFCD18853578;AKOS012950383;AS-67116;CS-0047299;3-[4-(trifluoromethyl)-phenyl]-propiolic acid;3-[4-(trifluoromethyl)phenyl]prop-2-ynoicacid;EN300-177058;W15231

Chemical Property of 3-[4-(Trifluoromethyl)phenyl]prop-2-ynoic acid

Chemical Property:

• Melting Point: 155 - 156 °C (hexane)
• PSA: 37.30000
• LogP: 2.14150
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 214.02416388
• Heavy Atom Count: 15
• Complexity: 300

Purity/Quality:

95% ^*data from raw suppliers

3-[4-(trifluoromethyl)phenyl]prop-2-ynoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC(=CC=C1C#CC(=O)O)C(F)(F)F

Technology Process of 3-[4-(Trifluoromethyl)phenyl]prop-2-ynoic acid

There total 15 articles about 3-[4-(Trifluoromethyl)phenyl]prop-2-ynoic acid 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: 99.0%

carbon dioxide (124-38-9,18923-20-1) + 4-trifluoromethylphenylacetylene (705-31-7) → 3-[4-(trifluoromethyl)phenyl]-2-propynoic acid (3792-88-9)

Guidance literature:

With (4,7-diphenyl-1,10-phenanthroline)bis[tris(p-fluorophenyl)phosphine]copper(I) nitrate; caesium carbonate; In N,N-dimethyl-formamide; at 35 ℃; for 12h; under 3750.38 Torr;

DOI:10.1002/adsc.201000564

Reference yield: 99.0%

→ 3-[4-(trifluoromethyl)phenyl]-2-propynoic acid (3792-88-9)

Guidance literature:

With (4,7-diphenyl-1,10-phenanthroline)bis[tris(p-fluorophenyl)phosphine]copper(I) nitrate; caesium carbonate; In N,N-dimethyl-formamide; at 35 ℃; for 12h; under 3750.38 Torr;

Reference yield: 91.0%

ethyl 3-(4-(trifluoromethyl)phenyl)propiolate (337510-18-6) → 3-[4-(trifluoromethyl)phenyl]-2-propynoic acid (3792-88-9)

Guidance literature:

With sodium hydroxide; In water; for 4h; Inert atmosphere;

DOI:10.1021/acs.orglett.8b02663

upstream raw materials:

carbon dioxide

4-trifluoromethylphenylacetylene

1-(4-trifluoromethylphenyl)-2-trimethylsilylethyne

4-Iodobenzotrifluoride

Downstream raw materials:

(4-Trifluoromethyl-phenyl)-propynoyl chloride

3-(4-trifluoromethylphenyl)propynoic acid benzylisopropenylamide

1-methoxy-4-((4-(trifluoromethyl)phenyl)ethynyl)benzene

diisopropyl ((4-(trifluoromethyl)phenyl)ethynyl)phosphonate