3-(2-Bromoacetyl)benzonitrile

Base Information

• Chemical Name: 3-(2-Bromoacetyl)benzonitrile
• CAS No.: 50916-55-7
• Molecular Formula: C9H6BrNO
• Molecular Weight: 224.057
• Hs Code.: 2926909090
• European Community (EC) Number: 673-013-8
• DSSTox Substance ID: DTXSID70370989
• Wikidata: Q72451236
• ChEMBL ID: CHEMBL1801626
• Mol file: 50916-55-7.mol

Synonyms:3-(2-Bromoacetyl)benzonitrile;50916-55-7;3-Cyanophenacyl bromide;2-Bromo-3'-cyanoacetophenone;3-CYANOPHENACYLBROMIDE;3-(2-bromoacetyl)benzenecarbonitrile;3-(bromoacetyl)benzonitrile;Benzonitrile, 3-(bromoacetyl)-;CHEMBL1801626;MFCD00833267;3-(2-bromo-acetyl)-benzonitrile;3-bromoacetyl-benzonitrile;SCHEMBL38645;2-bromo-3'-cyano-acetophenone;DTXSID70370989;XWCGNFLHRINYCE-UHFFFAOYSA-N;BCP27177;BDBM50347524;STL183350;AKOS004911132;AC-23048;PD136222;SY050581;3-(2-bromoacetyl)benzonitrile, AldrichCPR;A7546;AM20040588;B4079;CS-0186704;FT-0613525;EN300-68614;12X-0924;J-510485;Z1095336216

Chemical Property of 3-(2-Bromoacetyl)benzonitrile

Chemical Property:

• Vapor Pressure: 0.000378mmHg at 25°C
• Melting Point: 65-67 °C
• Refractive Index: 1.59
• Boiling Point: 317.7 °C at 760 mmHg
• Flash Point: 145.9 °C
• PSA: 40.86000
• Density: 1.56 g/cm³
• LogP: 2.13588
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• Solubility.: soluble in Methanol
• XLogP3: 2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 222.96328
• Heavy Atom Count: 12
• Complexity: 218

Purity/Quality:

97% ^*data from raw suppliers

3-(2-Bromoacetyl)benzonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C
• Hazard Codes: C
• Statements: 20/21/22-34
• Safety Statements: 26-36/37/39-45

MSDS Files:

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)C(=O)CBr)C#N
• Uses: 3-(2-Bromoacetyl)benzonitrile is used in the study of novel GSK-3 inhibitors as central nervous system agents.

Technology Process of 3-(2-Bromoacetyl)benzonitrile

There total 6 articles about 3-(2-Bromoacetyl)benzonitrile 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%

→ 3-(2-bromoacetyl)benzonitrile (50916-55-7)

Guidance literature:

Reference yield: 58.0%

pyridinium tribromide + 3-acethylbenzonitrile (6136-68-1) → 3-(2-bromoacetyl)benzonitrile (50916-55-7)

Guidance literature:

With sodium sulfite; In hexane; acetic acid; ethyl acetate;

Reference yield: 13.0%

3-acethylbenzonitrile (6136-68-1) → 3-(2-bromoacetyl)benzonitrile (50916-55-7) + 3-(2,2-dibromoacetyl)benzonitrile (212374-08-8)

Guidance literature:

With bromine; In chloroform; at 20 ℃; for 2h;

DOI:10.1016/S0968-0896(98)00029-7

upstream raw materials:

3-acethylbenzonitrile

bromine

Downstream raw materials:

3-(2-Pyrrolidin-1-yl-acetyl)-benzonitrile

<4-(3-cyanophenyl)-2-thiazolyl>guanidine hydrobromide

3-(1H-imidazol-4-yl)benzonitrile

3-(2-Amino-1-hydroxy-ethyl)-benzonitrile