1,4-Phenylenebis(methylene)selenocyanate

Base Information

• Chemical Name: 1,4-Phenylenebis(methylene)selenocyanate
• CAS No.: 85539-83-9
• Molecular Formula: C10H8 N2 Se2
• Molecular Weight: 314.107
• Hs Code.: 2929909090
• UNII: Q22S9Y993E
• DSSTox Substance ID: DTXSID701006101
• Nikkaji Number: J501.016K
• Wikidata: Q83001727
• NCI Thesaurus Code: C63646
• Pharos Ligand ID: Y1UB7L556B2Y
• ChEMBL ID: CHEMBL113478
• Mol file: 85539-83-9.mol

Synonyms:1,4-phenylene bis(methylene)selenocyanate;1,4-phenylenebis(methylene)selenocyanate;1,4-XSC

Chemical Property of 1,4-Phenylenebis(methylene)selenocyanate

Chemical Property:

• Vapor Pressure: 1.32E-07mmHg at 25°C
• Boiling Point: 430.2 °C at 760 mmHg
• Flash Point: 214 °C
• PSA: 47.58000
• Density: g/cm³
• LogP: 1.58996
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 315.90179
• Heavy Atom Count: 14
• Complexity: 224

Purity/Quality:

99% ^*data from raw suppliers

p-Xyleneselenocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C[Se]C#N)C[Se]C#N
• Uses: p-Xyleneselenocyanate is a synthetic organoselenium chemopreventive agent.

Technology Process of 1,4-Phenylenebis(methylene)selenocyanate

There total 3 articles about 1,4-Phenylenebis(methylene)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%

1,4-bis(bromomethyl)benzene (623-24-5) + potassium selenocyanate (3425-46-5) → 1,4-bis(selenocyanatomethyl)benzene (85539-83-9)

Guidance literature:

In acetone; for 4h; Ambient temperature;

DOI:10.1016/S0040-4020(01)80024-7

Reference yield: 92.0%

1-n-butyl-3-methylimidazolium selenocyanate + C9H8BrNSe → 1,4-bis(selenocyanatomethyl)benzene (85539-83-9)

Guidance literature:

at 90 ℃; for 0.5h; Microwave irradiation;

DOI:10.1016/j.tet.2021.132507

Reference yield:

1,4-bis(bromomethyl)benzene (623-24-5) → 1,4-bis(selenocyanatomethyl)benzene (85539-83-9)

Guidance literature:

With methanol;

upstream raw materials:

1,4-bis(bromomethyl)benzene

potassium selenocyanate

Downstream raw materials:

1,4-bis{[(trimethylsilyl)ethynylselenyl]methyl}benzene

C₂₀H₁₈Se₂