Tert-butyl 3-fluorobenzoate

Base Information

• Chemical Name: Tert-butyl 3-fluorobenzoate
• CAS No.: 831-34-5
• Molecular Formula: C₁₁H₁₃FO₂
• Molecular Weight: 196.221
• European Community (EC) Number: 966-672-0
• Nikkaji Number: J898.320H
• Mol file: 831-34-5.mol

Synonyms:Tert-butyl 3-fluorobenzoate;831-34-5;SCHEMBL4224819;AKOS013212040;EN300-5035718

Chemical Property of Tert-butyl 3-fluorobenzoate

Chemical Property:

• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 196.08995782
• Heavy Atom Count: 14
• Complexity: 208

Purity/Quality:

98% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

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

Technology Process of Tert-butyl 3-fluorobenzoate

There total 5 articles about Tert-butyl 3-fluorobenzoate 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: 91.0%

3-fluorobenzoic acid (455-38-9) + tert-butyl alcohol (75-65-0) → tert-butyl 3-fluorobenzoate (831-34-5)

Guidance literature:

With sulfuric acid; magnesium sulfate; In toluene; at 25 ℃; for 18h;

DOI:10.1016/S0040-4039(97)01792-9

Reference yield: 67.0%

tert-butyl 3-iodobenzoate (173406-17-2) → benzoic acid tert-butyl ester (774-65-2) + tert-butyl 3-fluorobenzoate (831-34-5)

Guidance literature:

tert-butyl 3-iodobenzoate; With phenyllithium; In tetrahydrofuran; diethyl ether; cyclohexane; at -28 ℃; Flow reactor;

With N-fluorobis(benzenesulfon)imide; In tetrahydrofuran; diethyl ether; cyclohexane; at -28 ℃; Reagent/catalyst; Flow reactor;

DOI:10.1002/asia.201201191

Reference yield: 40.0%

di-tert-butyl dicarbonate (24424-99-5) + 3-fluorophenylboronic acid (768-35-4) → tert-butyl 3-fluorobenzoate (831-34-5)

Guidance literature:

With palladium diacetate; triphenylphosphine; In 1,4-dioxane; at 100 ℃; for 15h; Inert atmosphere;

DOI:10.1021/ol500319a

upstream raw materials:

3-fluorobenzoic acid

tert-butyl alcohol

tert-butyl 3-iodobenzoate

2-(3-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Downstream raw materials:

tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

tert-butyl-(3-benzothiophen-2-yl)benzoate