Butyl (2E)-3-(2,3,4,5,6-pentafluorophenyl)-2-propenoate

Base Information

• Chemical Name: Butyl (2E)-3-(2,3,4,5,6-pentafluorophenyl)-2-propenoate
• CAS No.: 137114-69-3
• Molecular Formula: C₁₃H₁₁F₅O₂
• Molecular Weight: 294.221
• DSSTox Substance ID: DTXSID001206603
• Nikkaji Number: J1.814.796C
• Mol file: 137114-69-3.mol

Synonyms:DTXSID001206603;137114-69-3;Butyl (2E)-3-(2,3,4,5,6-pentafluorophenyl)-2-propenoate

Chemical Property of Butyl (2E)-3-(2,3,4,5,6-pentafluorophenyl)-2-propenoate

Chemical Property:

• XLogP3: 4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 294.06792040
• Heavy Atom Count: 20
• Complexity: 334

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCCCOC(=O)C=CC1=C(C(=C(C(=C1F)F)F)F)F
• Isomeric SMILES: CCCCOC(=O)/C=C/C1=C(C(=C(C(=C1F)F)F)F)F

Technology Process of Butyl (2E)-3-(2,3,4,5,6-pentafluorophenyl)-2-propenoate

There total 4 articles about Butyl (2E)-3-(2,3,4,5,6-pentafluorophenyl)-2-propenoate 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: 70.0%

acrylic acid n-butyl ester (141-32-2,9003-49-0) + Pentafluorobenzene (363-72-4) → (E)-n-butyl 3-(perfluorophenyl)acrylate (137114-69-3)

Guidance literature:

With [Rh(OH)(cod)]2; cis-1,2-bis-(diphenylphosphino)ethene; In 1,4-dioxane; at 120 ℃; for 24h; Inert atmosphere;

DOI:10.1021/ja102575d

Reference yield: 66.0%

acrylic acid n-butyl ester (141-32-2,9003-49-0) + Pentafluorobenzoic acid (602-94-8) → (E)-n-butyl 3-(perfluorophenyl)acrylate (137114-69-3)

Guidance literature:

With silver carbonate; palladium(II) trifluoroacetate; In dimethyl sulfoxide; N,N-dimethyl-formamide; at 120 ℃; for 0.5h;

DOI:10.1021/ja027523m

Reference yield:

n-butyl bromoacetate (18991-98-5) + Pentafluorophenylmethylene-triphenyl-λ5-arsane (109384-54-5) → (E)-n-butyl 3-(perfluorophenyl)acrylate (137114-69-3)

Guidance literature:

In diethyl ether; at 20 ℃; for 1h; Yield given;

DOI:10.1080/00397919108021289

upstream raw materials:

n-butyl bromoacetate

Pentafluorophenylmethylene-triphenyl-λ⁵-arsane

acrylic acid n-butyl ester

Pentafluorobenzoic acid