2-Tert-butylthiophenol

Base Information

• Chemical Name: 2-Tert-butylthiophenol
• CAS No.: 19728-41-7
• Molecular Formula: C10H14 S
• Molecular Weight: 166.287
• Hs Code.: 2930909090
• European Community (EC) Number: 258-646-6,678-768-7
• UNII: 7KA8Q65UQU
• DSSTox Substance ID: DTXSID00383527
• Nikkaji Number: J364.497I
• Wikidata: Q82175290
• Mol file: 19728-41-7.mol

Synonyms:2-TERT-BUTYLTHIOPHENOL;19728-41-7;2-tert-butylbenzenethiol;2-(tert-Butyl)benzenethiol;tert-Butylbenzenethiol;Benzenethiol, 2-(1,1-dimethylethyl)-;2-(tert-Butyl)thiophenol;53584-22-8;o-tert-Butylbenzenethiol;7KA8Q65UQU;Benzenethiol, o-tert-butyl-;2-tert-butylbenzene-1-thiol;2-(1,1-Dimethylethyl)benzenethiol;EINECS 258-646-6;thiyl t-butylbenzene;2-(2-Methyl-2-propanyl)benzenethiol;2-t-butyl-thiophenol;2-t-butylbenzenethiol;Benzenethiol,2-(1,1-dimethylethyl)-;2-tertbutylbenzenethiol;2-tert-butyl-benzenethiol;UNII-7KA8Q65UQU;SCHEMBL732202;2-(tert-Butyl)phenyl mercaptan;DTXSID00383527;2-tert-Butylthiophenol, AldrichCPR;GEO-04077;AKOS015908640;CS-0119981;FT-0613431;EN300-1845683;A813899

Chemical Property of 2-Tert-butylthiophenol

Chemical Property:

• Vapor Pressure: 0.107mmHg at 25°C
• Refractive Index: 1.5600
• Boiling Point: 229.1°Cat760mmHg
• PKA: 6.86±0.43(Predicted)
• Flash Point: 95.9°C
• PSA: 38.80000
• Density: 0.985g/cm³
• LogP: 3.27280
• Sensitive.: Air Sensitive
• Solubility.: Not miscible or difficult to mix.
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 166.08162162
• Heavy Atom Count: 11
• Complexity: 123

Purity/Quality:

99% ^*data from raw suppliers

2-(tert-Butyl)thiophenol 97% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 20/21/22-36/38-41
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)C1=CC=CC=C1S
• Uses: 2-tert-Butylthiophenol is a specialty product for proteomics research. It is also used as an intermediate in organic synthesis and pharmaceuticals.

Technology Process of 2-Tert-butylthiophenol

There total 10 articles about 2-Tert-butylthiophenol 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: 86.0%

2-tert-Butylphenol (88-18-6) + O-(2-(tert-butyl)phenyl) N,N-dimethylcarbamothioate (16241-14-8) + N,N-Dimethylthiocarbamoyl chloride (16420-13-6) → 2-tert-butylthiophenol (19728-41-7)

Guidance literature:

With sodium hydroxide; In methanol; N,N-dimethyl-formamide; mineral oil;

Reference yield:

2-tert-butylphenyl disulfide (19862-70-5) → 2-tert-butylthiophenol (19728-41-7)

Guidance literature:

With triphenylphosphine; In 1,4-dioxane; water; at 30 ℃; Rate constant;

DOI:10.1021/ja00826a021

Reference yield:

S-(2-tert-butylphenyl)dimethylthiocarbamate (16241-15-9) → 2-tert-butylthiophenol (19728-41-7)

Guidance literature:

With potassium hydroxide; In tetrahydrofuran; methanol; for 3h; Ambient temperature;

DOI:10.1021/jo00279a041

upstream raw materials:

2-tert-butylbromobenzene

2-(1,1-dimethylethyl)-benzenamine

S-(2-tert-butylphenyl)dimethylthiocarbamate

2-tert-butylphenyl disulfide

Downstream raw materials:

2-tert-butylphenyl disulfide

2-((2-tert-butylphenyl)thio)pyridin-3-amine

(S)-2-tert-butylphenyl methyl sulfoxide

(R)-2-tert-butylphenyl methyl sulfoxide

Refernces

• 1、 Krishnamurthy, S.,Aimino, D.. "Rapid and Selective Reduction of Functionalized Aromatic Disulfides with Lithium Tri-tert-butoxyaluminohydride. A Remarkable Steric and Electronic Control. Comparison of Various Hydride Reagents". . p. 4458 - 4462. Retrieved 2007/10/02.