N-tert-Butyl-2-benzothiazolesulfenamide

Base Information

• Chemical Name: N-tert-Butyl-2-benzothiazolesulfenamide
• CAS No.: 95-31-8
• Deprecated CAS: 172451-95-5,40860-78-4,179095-45-5,1234495-49-8,40860-78-4
• Molecular Formula: C11H14N2S2
• Molecular Weight: 238.378
• Hs Code.: 2934.20
• European Community (EC) Number: 202-409-1
• NSC Number: 84176
• UNII: W468IFJ99C
• DSSTox Substance ID: DTXSID7026572
• Nikkaji Number: J21.264D
• Wikidata: Q27292283
• ChEMBL ID: CHEMBL3182037
• Mol file: 95-31-8.mol

Synonyms:N-tert-butyl-2-benzothiazolesulfenamide

Chemical Property of N-tert-Butyl-2-benzothiazolesulfenamide

Chemical Property:

• Vapor Pressure: 6.72E-05mmHg at 25°C
• Melting Point: 105 °C
• Refractive Index: 1.642
• Boiling Point: 344.1 °C at 760 mmHg
• PKA: 1.25±0.70(Predicted)
• Flash Point: 161.9 °C
• PSA: 78.46000
• Density: 1.22 g/cm³
• LogP: 4.08240
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
• Water Solubility.: 1.74mg/L at 20℃
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 238.05984080
• Heavy Atom Count: 15
• Complexity: 215

Purity/Quality:

99% ^*data from raw suppliers

S-(Benzo[d]thiazol-2-yl)-N-(tert-butyl)-thiohydroxylamine 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R43:May cause sensitization by skin contact.; R53:May cause long-term adverse effects in the aquatic environment.
• Hazard Codes: R43:May cause sensitization by skin contact.; R53:May cause long-term adverse effects in the aquatic environment.
• Statements: 43-53
• Safety Statements: 36-45-61-37-24

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Plastics & Rubber -> Rubber Additives
• Canonical SMILES: CC(C)(C)NSC1=NC2=CC=CC=C2S1

Technology Process of N-tert-Butyl-2-benzothiazolesulfenamide

There total 6 articles about N-tert-Butyl-2-benzothiazolesulfenamide 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: 99.5%

di(benzothiazol-2-yl)disulfide (120-78-5) + tert-butylamine (75-64-9) → N-(tert-butyl)benzothiazole-2-sulfenamide (95-31-8)

Guidance literature:

With sodium hydroxide; In methanol; at 40 - 85 ℃; for 2.5h; Reagent/catalyst; Solvent; Large scale;

Reference yield: 98.4%

2-Mercaptobenzothiazole (149-30-4,118090-09-8) + tert-butylamine (75-64-9) → N-(tert-butyl)benzothiazole-2-sulfenamide (95-31-8)

Guidance literature:

With sodium hypochlorite; at 40 ℃; for 0.166667h; Temperature;

Reference yield: 80.5%

2-Mercaptobenzothiazole (149-30-4,118090-09-8) → N-(tert-butyl)benzothiazole-2-sulfenamide (95-31-8)

Guidance literature:

upstream raw materials:

2-thioxo-3H-1,3-benzothiazole

tert-butylamine

di(benzothiazol-2-yl)disulfide

2-Mercaptobenzothiazole

Downstream raw materials:

diethyl N-tert-butylphosphoramidate

Thiophosphoric acid S-benzothiazol-2-yl ester O,O'-diethyl ester

2-Mercaptobenzothiazole

Thiophosphoric acid S-benzothiazol-2-yl ester O,O'-diisopropyl ester

Refernces

• 1、 -. "Method for preparing NS through UHP oxidation". Paragraph 0030-0039. . Retrieved 2020/07/02.
• 2、 -. "Continuous preparation method of N-tert-butyl benzothiazole sulfenamide". Paragraph 0014-0017; 0020; 0021. . Retrieved 2018/05/15.