Selenocyanic acid, [4-(1,1-dimethylethyl)phenyl]methyl ester

Base Information

• Chemical Name: Selenocyanic acid, [4-(1,1-dimethylethyl)phenyl]methyl ester
• CAS No.: 830356-08-6
• Molecular Formula: C12H15NSe
• Molecular Weight: 252.218
• DSSTox Substance ID: DTXSID30373097
• Wikidata: Q82161253
• Mol file: 830356-08-6.mol

Synonyms:Selenocyanic acid, [4-(1,1-dimethylethyl)phenyl]methyl ester;830356-08-6;DTXSID30373097;AKOS004909990

Chemical Property of Selenocyanic acid, [4-(1,1-dimethylethyl)phenyl]methyl ester

Chemical Property:

• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 253.03697
• Heavy Atom Count: 14
• Complexity: 212

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)C1=CC=C(C=C1)C[Se]C#N

Technology Process of Selenocyanic acid, [4-(1,1-dimethylethyl)phenyl]methyl ester

There total 1 articles about Selenocyanic acid, [4-(1,1-dimethylethyl)phenyl]methyl ester 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: 96.0%

potassium selenocyanate (3425-46-5) + 1-(bromomethyl)-4-(1,1-dimethylethyl)benzene (18880-00-7) → [4-(1,1-dimethylethyl)phenyl]methyl selenocyanate (830356-08-6)

Guidance literature:

In acetonitrile; at 20 ℃; for 16h;

DOI:10.1002/hlca.200690190

Reference yield: 83.5%

[4-(1,1-dimethylethyl)phenyl]methyl selenocyanate (830356-08-6) + acetic anhydride (108-24-7) → Se-{[4-(1,1-dimethylethyl)phenyl]methyl} ethaneselenoate (916503-53-2)

Guidance literature:

[4-(1,1-dimethylethyl)phenyl]methyl selenocyanate; With lithium triethylborohydride; In tetrahydrofuran; at -78 ℃; for 0.25h;

acetic anhydride; In tetrahydrofuran; at -78 - 20 ℃; for 1h;

DOI:10.1002/hlca.200690190

Reference yield:

[4-(1,1-dimethylethyl)phenyl]methyl selenocyanate (830356-08-6) → [4-(1,1-dimethylethyl)phenyl]methaneselenol (916503-52-1)

Guidance literature:

Multi-step reaction with 2 steps

1.1: Li[Et₃BH] / tetrahydrofuran / 0.25 h / -78 °C

1.2: 83.5 percent / tetrahydrofuran / 1 h / -78 - 20 °C

2.1: AcCl / methanol / 2.5 h / -78 - 20 °C

With lithium triethylborohydride; acetyl chloride; In tetrahydrofuran; methanol;

DOI:10.1002/hlca.200690190

upstream raw materials:

potassium selenocyanate

1-(bromomethyl)-4-(1,1-dimethylethyl)benzene

Downstream raw materials:

Se-{[4-(1,1-dimethylethyl)phenyl]methyl} ethaneselenoate

[4-(1,1-dimethylethyl)phenyl]methaneselenol

4,9-bis({[4-(1,1-dimethylethyl)phenyl]methyl}selanyl)-2,7-bis{4-[(1,1-dimethylethyl)sulfanyl]phenyl}benzo[3.8]phenanthroline-1,3,6,8(2H,7H)-tetrone