Bromopropionylbromide

Base Information

• Chemical Name: Bromopropionylbromide
• CAS No.: 7623-16-7
• Molecular Formula: C3H4Br2O
• Molecular Weight: 215.872
• DSSTox Substance ID: DTXSID50451301
• Nikkaji Number: J121.505A
• Wikidata: Q82271259
• Mol file: 7623-16-7.mol

Synonyms:Bromopropionylbromide;3-bromopropanoyl Bromide;7623-16-7;1,3-Dibromo-1-propanone;Brompropionylbromid;Bromopropionyl bromide;3-bromo propionyl bromide;SCHEMBL423978;DTXSID50451301;FRXLFVNGTPQFEJ-UHFFFAOYSA-N

Chemical Property of Bromopropionylbromide

Chemical Property:

• Boiling Point: 50-52 °C(Press: 4 Torr)
• PSA: 17.07000
• Density: 2.125±0.06 g/cm3(Predicted)
• LogP: 1.69290
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 215.86084
• Heavy Atom Count: 6
• Complexity: 52.8

Purity/Quality:

98%, ^*data from raw suppliers

3-BromopropanoylBromide ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C(CBr)C(=O)Br
• Uses: 3-Bromopropanoyl Bromide is used as a reactant in the process of synthesizing ibrutinib (I124970).

Technology Process of Bromopropionylbromide

There total 2 articles about Bromopropionylbromide 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: 84.0%

3-Bromopropionic acid (590-92-1) → 3-bromopropionyl bromide (7623-16-7)

Guidance literature:

With aluminum oxide; boron tribromide; In dichloromethane; for 20h; Ambient temperature;

DOI:10.1016/S0040-4039(00)60799-2

Reference yield:

→ 3-bromopropionyl bromide (7623-16-7)

Guidance literature:

Reference yield: 99.0%

3-bromopropionyl bromide (7623-16-7) + (R)-3-(4-phenoxyphenyl)-1-(piperidine-3-yl)-1H-pyrazolo[3,4-d]pyrimidine-4-amine (1022150-12-4) → (R)-1-(3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)-1-piperidin-1-yl)-3-bromopropyl-1-one

Guidance literature:

In tetrahydrofuran; at -20 ℃; for 3h; Inert atmosphere;

upstream raw materials:

3-Bromopropionic acid

Downstream raw materials:

N-(3-bromo-propionyl)-N'-phenyl-urea

3-bromopropanoyl isocyanate

propyl 3-bromopropanoate

3-bromo-N-phenylpropanamide

Refernces