Benzyl selenocyanate

Base Information

• Chemical Name: Benzyl selenocyanate
• CAS No.: 4671-93-6
• Molecular Formula: C8H7NSe
• Molecular Weight: 196.11
• NSC Number: 522024
• UNII: 09ZBE12LSD
• DSSTox Substance ID: DTXSID70196924
• Nikkaji Number: J480.437F
• Wikidata: Q83069894
• Pharos Ligand ID: JKV3JPG2FD14
• ChEMBL ID: CHEMBL1806721
• Mol file: 4671-93-6.mol

Synonyms:benzyl selenocyanate;benzylselenocyanate

Chemical Property of Benzyl selenocyanate

Chemical Property:

• Vapor Pressure: 0.00471mmHg at 25°C
• Boiling Point: 276.7°Cat760mmHg
• Flash Point: 121.2°C
• PSA: 23.79000
• Density: g/cm³
• LogP: 1.63828
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 196.97437
• Heavy Atom Count: 10
• Complexity: 129

Purity/Quality:

97% ^*data from raw suppliers

BenzylSelenocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C[Se]C#N
• Uses: Benzyl selenocyanate is a synthetic chemopreventative agent. Inhibitor of protein kinase A and protein kinase C.

Technology Process of Benzyl selenocyanate

There total 15 articles about Benzyl selenocyanate 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: 98.0%

benzyl bromide (100-39-0) + potassium selenocyanate (3425-46-5) → benzyl selenocyanate (4671-93-6)

Guidance literature:

In acetone; at 60 ℃; for 4h;

DOI:10.1016/S0040-4020(01)96719-5

Reference yield: 98.0%

1-n-butyl-3-methylimidazolium selenocyanate + benzyl bromide (100-39-0) → benzyl selenocyanate (4671-93-6)

Guidance literature:

at 90 ℃; for 0.5h; Microwave irradiation;

DOI:10.1016/j.tet.2021.132507

Reference yield: 84.0%

2C5H11N*2CHNSe + benzyl bromide (100-39-0) → benzyl selenocyanate (4671-93-6)

Guidance literature:

In N,N-dimethyl-formamide; at 20 ℃; for 12h; Inert atmosphere;

upstream raw materials:

potassium selenocyanate

benzyl chloride

benzyl alcohol

benzyl bromide

Downstream raw materials:

dibenzyl diselenide

dibenzyl selenide

{[(trifluoromethyl)selanyl]methyl}benzene

benzyl 2-(trimethylsilyl)ethynyl selenide

Refernces

• 1、 Lu, Li-Guo,Bi, Kang,Huang, Xiao-Bo,Liu, Miao-Chang,Zhou, Yun-Bing,Wu, Hua-Yue. "Catalyst and Additive-Free Selective Ring-Opening Selenocyanation of Heterocycles with Elemental Selenium and TMSCN". . p. 1346 - 1351. Retrieved 2021.
• 2、 -. "Novel selenocyano reagent as well as preparation method and application thereof". Paragraph 0072-0074. . Retrieved 2021/03/13.