Acetyl-1-13C bromide

Base Information

• Chemical Name: Acetyl-1-13C bromide
• CAS No.: 79385-25-4
• Molecular Formula: C₂H₃BrO
• Molecular Weight: 123.938
• European Community (EC) Number: 804-318-8
• DSSTox Substance ID: DTXSID10481740
• Wikidata: Q82317338
• Mol file: 79385-25-4.mol

Synonyms:Acetyl-1-13C bromide;79385-25-4;DTXSID10481740;Acetyl-1-13C bromide, 99 atom % 13C

Chemical Property of Acetyl-1-13C bromide

Chemical Property:

• Melting Point: −96 °C(lit.)
• Refractive Index: n20/D 1.45(lit.)
• Boiling Point: 75-77 °C(lit.)
• Flash Point: 230 °F
• PSA: 17.07000
• Density: 1.677 g/mL at 25 °C
• LogP: 0.92780
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 122.94008
• Heavy Atom Count: 4
• Complexity: 33

Purity/Quality:

Acetyl-1-13C bromide 99 atom % ^*data from reagent suppliers

Safty Information:

• Hazard Codes: C
• Statements: 14-34-36/37
• Safety Statements: 26-27-28-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)Br
• Isomeric SMILES: C[13C](=O)Br

Technology Process of Acetyl-1-13C bromide

There total 4 articles about Acetyl-1-13C bromide 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: 95.0%

[1-13C]-acetic acid (1563-79-7) + Benzoyl bromide (618-32-6) → <1-13C>acetyl bromide (79385-25-4)

Guidance literature:

at 60 - 70 ℃;

Reference yield:

[1-13C]-acetic acid (1563-79-7) → <1-13C>acetyl bromide (79385-25-4)

Guidance literature:

With phosphorus tribromide;

DOI:10.1039/a701934c

Reference yield:

sodium acetate (23424-28-4) → <1-13C>acetyl bromide (79385-25-4)

Guidance literature:

With benzyl bromide; benzoic acid; at 120 ℃; for 24h;

DOI:10.1002/jlcr.1474

upstream raw materials:

[1-13C]-acetic acid

Benzoyl bromide

sodium acetate

Refernces

• 1、 Iida, Katsumi,Ohtaka, Kuniaki,Komatsu, Takayuki,Makino, Tomoe,Kajiwara, Masahiro. "Efficient syntheses of benzyl and n-octyl [1,3-13C 2]acetoacetates, and their application to syntheses of 13C-labelled pyrrole and 13C-labelled hymecromone". . p. 167 - 169. Retrieved 2008/09/19.