Phenyl-2,2,2-trideuterioacetat

Base Information

• Chemical Name: Phenyl-2,2,2-trideuterioacetat
• CAS No.: 22705-27-7
• Molecular Formula: C₈H₈O₂
• Molecular Weight: 139.126
• DSSTox Substance ID: DTXSID101313607
• Nikkaji Number: J439.640E
• Mol file: 22705-27-7.mol

Synonyms:Phenyl-2,2,2-trideuterioacetat;Phenyl acetate-2,2,2-d3;DTXSID101313607;22705-27-7

Chemical Property of Phenyl-2,2,2-trideuterioacetat

Chemical Property:

• XLogP3: 1.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 139.071259732
• Heavy Atom Count: 10
• Complexity: 114

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(=O)OC1=CC=CC=C1
• Isomeric SMILES: [2H]C([2H])([2H])C(=O)OC1=CC=CC=C1

Technology Process of Phenyl-2,2,2-trideuterioacetat

There total 5 articles about Phenyl-2,2,2-trideuterioacetat 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:

[2H3]acetyl chloride (19259-90-6) + phenol (108-95-2,27073-41-2) → phenyl 2,2,2-trideuterioacetate (22705-27-7)

Guidance literature:

With triethylamine; In diethyl ether; Ambient temperature;

DOI:10.1021/ja00526a039

Reference yield:

tetradeuterioacetic acid (1186-52-3) + phenol (108-95-2,27073-41-2) → phenyl 2,2,2-trideuterioacetate (22705-27-7)

Guidance literature:

In benzene;

DOI:10.1021/ja00285a006

Reference yield:

p-nitrophenyl acetate-d3 (81408-98-2) + phenolate (3229-70-7,42428-36-4) → phenyl 2,2,2-trideuterioacetate (22705-27-7) + p-nitrophenolate (14609-74-6)

Guidance literature:

With phenol buffer; potassium chloride; at 25 ℃; Rate constant; Mechanism; β-deuterium isotope effect, pH 9.05;

DOI:10.1021/ja00545a023

upstream raw materials:

p-nitrophenyl acetate-d3

phenolate

2,4-dinitrophenyl acetate

[2H₃]acetyl chloride

Downstream raw materials:

phenol

phenolate

2,2,2-trideuteroethanol

d⁽³⁾-acetic acid