Bromoacetic acid-1-13C

Base Information

• Chemical Name: Bromoacetic acid-1-13C
• CAS No.: 57858-24-9
• Molecular Formula: C2H3BrO2
• Molecular Weight: 139.938
• European Community (EC) Number: 685-276-6
• DSSTox Substance ID: DTXSID00443312
• Nikkaji Number: J2.794.547C
• Wikidata: Q82261063
• Mol file: 57858-24-9.mol

Synonyms:57858-24-9;bromoacetic-1-13c acid;Bromoacetic acid-1-13C;Bromoacetic-1 13C Acid;2-Bromoacetic Acid-13C;2-Bromoethanoic Acid-13C;SCHEMBL1332132;DTXSID00443312;CS-T-49603;Bromoacetic acid-1-13C, 99 atom % 13C

Chemical Property of Bromoacetic acid-1-13C

Chemical Property:

• Melting Point: 47-49 °C(lit.)
• Boiling Point: 208 °C(lit.)
• Flash Point: >230 °F
• PSA: 37.30000
• LogP: 0.46590
• XLogP3: 0.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 138.93500
• Heavy Atom Count: 5
• Complexity: 42.9

Purity/Quality:

99% ^*data from raw suppliers

Bromoacetic-1-13C Acid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: T,C,N
• Statements: 23/24/25-35-50-43
• Safety Statements: 26-36/37/39-45-61

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C(C(=O)O)Br
• Isomeric SMILES: C([13C](=O)O)Br
• Uses: BroMoacetic-1-13C Acid is a relatively strong alkylating agent as well as a versatile building block used very commonly in organic synthesis. Bromoacetic acid has been shown to reversibly inhibit human erythrocyte carbonic anhydrase B.

Technology Process of Bromoacetic acid-1-13C

There total 2 articles about Bromoacetic acid-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:

[1-13C]-acetic acid (1563-79-7) → [1-13C]bromoacetic acid (57858-24-9)

Guidance literature:

With phosphorus; bromine; at 100 ℃; for 24h;

Reference yield:

→ [1-13C]bromoacetic acid (57858-24-9)

Guidance literature:

Essigsaeure-1-13C, Br2, Phosphor;

DOI:10.1021/ja00431a048

Reference yield: 97.0%

[1-13C]bromoacetic acid (57858-24-9) + benzyl alcohol (100-51-6,185532-71-2) → [1-13C]benzyloxyacetic acid

Guidance literature:

benzyl alcohol; With sodium; at 60 ℃;

[1-13C]bromoacetic acid; at 160 ℃; for 4h;

upstream raw materials:

[1-13C]-acetic acid

Downstream raw materials:

2-<13C>cyano-3-(3,4,5-trimethoxyphenyl)<1-13C>propanoic acid

diphenylmethyl 2-bromo<1-13C>acetate

benzyl [1-⁽¹³⁾C]-bromoacetate

2-(phenylthio)[1-¹³C]acetic acid

Refernces

• 1、 Silverman,Dolphin. "". . p. 4626,4630,4632. Retrieved 1976.
• 2、 Saito, Toshinori,Nishihata, ken,Fukatsu, Syunzo. "Transacylation of Cephalosporin; Isolation and Reactions of the Imidate Esters". . p. 1058 - 1063. Retrieved 2007/10/02.