2,4,6-Tri-t-butylbenzenethiol

Base Information

• Chemical Name: 2,4,6-Tri-t-butylbenzenethiol
• CAS No.: 961-39-7
• Molecular Formula: C₁₈H₃₀S
• Molecular Weight: 278.502
• DSSTox Substance ID: DTXSID901271552
• Nikkaji Number: J1.260.595A
• Mol file: 961-39-7.mol

Synonyms:961-39-7;2,4,6-Tri-t-butylbenzenethiol;2,4,6-tri-tert-butylbenzenethiol;2,4,6-tri-tert-butylbenzene-1-thiol;Benzenethiol, 2,4,6-tris(1,1-dimethylethyl)-;2,4,6-Tri-tert-butyl-benzenethiol;2,4,6-Tritert-butylbenzenethiol;SCHEMBL3169634;2,4,6-tri(t-butyl)benzenethiol;DTXSID901271552;2,4,6-Tritert-butylbenzenethiol #;2,4,6-Tris(1,1-dimethylethyl)benzenethiol

Chemical Property of 2,4,6-Tri-t-butylbenzenethiol

Chemical Property:

• XLogP3: 7.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 278.20682213
• Heavy Atom Count: 19
• Complexity: 273

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(C)(C)C1=CC(=C(C(=C1)C(C)(C)C)S)C(C)(C)C

Technology Process of 2,4,6-Tri-t-butylbenzenethiol

There total 5 articles about 2,4,6-Tri-t-butylbenzenethiol 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: 36.0%

1-bromo-2,4,6-tri-tert-butylbenzene (3975-77-7) → 2,4,6-tri-tert-butylbenzenethiol (961-39-7)

Guidance literature:

1-bromo-2,4,6-tri-tert-butylbenzene; With magnesium; In tetrahydrofuran; at 80 ℃; for 12h;

With sulfur; In tetrahydrofuran; at 80 ℃; for 0.5h;

With lithium aluminium tetrahydride; In tetrahydrofuran;

DOI:10.1021/ja0584830

Reference yield:

1,3,5-Tri-tert-butylbenzene (1460-02-2) → 2,4,6-tri-tert-butylbenzenethiol (961-39-7)

Guidance literature:

Multi-step reaction with 2 steps

1.1: 68 percent / Br₂ / various solvent(s) / 96 h / 75 °C

2.1: BuLi / tetrahydrofuran / 1 h / -70 °C

2.2: sulfur / tetrahydrofuran / 48 h / Heating

2.3: 33 percent / LiAlH₄ / tetrahydrofuran / 1 h / Heating

With n-butyllithium; bromine; In tetrahydrofuran; 1.1: Bromination / 2.1: Substitution / 2.2: Substitution / 2.3: Reduction;

DOI:10.1071/CH99080

Reference yield:

Bis-(2,4,6-tri-tert.-butyl-phenyl)-disulfid (19715-27-6) → 2,4,6-tri-tert-butylbenzenethiol (961-39-7)

Guidance literature:

With lithium aluminium tetrahydride;

DOI:10.1021/jo00330a017

upstream raw materials:

1-bromo-2,4,6-tri-tert-butylbenzene

Bis-(2,4,6-tri-tert.-butyl-phenyl)-disulfid

2,4,6-tri-tert-butylphenyllithium

1,3,5-Tri-tert-butylbenzene

Downstream raw materials:

Cr(CO)5[Sn(SC₆H₂Bu(t)3-2,4,6)2]

Ge(SC₆H₂Bu(t)3-2,4,6)3

Sn(SC₆H₂Bu(t)3-2,4,6)3

Sn(I)(Me)(SC₆H₂Bu(t)3-2,4,6)2