Ethyl bromoacetate-1-13C

Base Information

• Chemical Name: Ethyl bromoacetate-1-13C
• CAS No.: 61203-71-2
• Molecular Formula: C4H7BrO2
• Molecular Weight: 167.991
• European Community (EC) Number: 688-573-9
• DSSTox Substance ID: DTXSID10466815
• Wikidata: Q82293457
• Mol file: 61203-71-2.mol

Synonyms:Ethyl bromoacetate-1-13C;61203-71-2;Ethyl Bromoacetate-13C;SCHEMBL1332675;DTXSID10466815;AKOS015915595;Ethyl bromoacetate-1-13C, 99 atom % 13C

Chemical Property of Ethyl bromoacetate-1-13C

Chemical Property:

• Refractive Index: n20/D 1.451(lit.)
• Boiling Point: 159 °C at 760 mmHg
• Flash Point: 118 °C
• PSA: 26.30000
• Density: 1.501 g/cm³
• LogP: 0.94440
• Storage Temp.: Hygroscopic, Refrigerator, under inert atmosphere
• Solubility.: Chloroform (Sparingly), Methanol (Slightly)
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 166.96630
• Heavy Atom Count: 7
• Complexity: 62.7

Purity/Quality:

99% ^*data from raw suppliers

EthylBromoacetate-13C ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T+
• Hazard Codes: T+
• Statements: 26/27/28
• Safety Statements: 26-45-7/9

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)CBr
• Isomeric SMILES: CCO[13C](=O)CBr
• Uses: Ethyl Bromoacetate-13C is used as a hyperpolarized multi-metal 13C-sensors for MRI.

Technology Process of Ethyl bromoacetate-1-13C

There total 4 articles about Ethyl bromoacetate-1-13C 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: 92.0%

[1-13C]-acetic acid (1563-79-7) → ethyl (1-13C)-bromoacetate (61203-71-2)

Guidance literature:

With phosphorus; bromine; for 5h; Heating;

Reference yield:

[1-13C]-acetic acid (1563-79-7) + ethanol (64-17-5) → ethyl (1-13C)-bromoacetate (61203-71-2)

Guidance literature:

With phosphorus; bromine; Yield given. Multistep reaction;

DOI:10.1021/ja00214a013

Reference yield:

→ ethyl (1-13C)-bromoacetate (61203-71-2)

Guidance literature:

With phosphorus; bromine; durch Behandeln des Reaktionsprodukts mit absol. Aethanol;

upstream raw materials:

[1-13C]-acetic acid

ethanol

Downstream raw materials:

methyl 1-13C-2-thiophenyl acetate

ethyl (diethoxyphosphono)-[1-¹³C]-acetate

C₁₀⁽¹³⁾CH₁₂O₄

Refernces

• 1、 Kuresepi, Salen,Vileno, Bertrand,Lepoittevin, Jean-Pierre,Giménez-Arnau, Elena. "Mechanistic Insights on Skin Sensitization to Linalool Hydroperoxides: EPR Evidence on Radical Intermediates Formation in Reconstructed Human Epidermis and 13C NMR Reactivity Studies with Thiol Residues". . p. 1922 - 1932. Retrieved 2020/08/14.
• 2、 Jansen, F. J. H. M.,Kwestro, M.,Schmitt, D.,Lugtenburg, J.. "Synthesis and characterization of all-E (12,12'-13C2)-, (13,13'-13C2)-, (14,14'-13C2)-, (15,15'-13C2)- and (20,20'-13C2)astaxanthin". . p. 552 - 562. Retrieved 2007/10/02.