2-Dodecyl-1H-1lambda~6~,2-benzothiazole-1,1,3(2H)-trione

Base Information

• Chemical Name: 2-Dodecyl-1H-1lambda~6~,2-benzothiazole-1,1,3(2H)-trione
• CAS No.: 90012-37-6
• Molecular Formula: C19H29 N O3 S
• Molecular Weight: 351.5035
• NSC Number: 39144
• DSSTox Substance ID: DTXSID10284819
• Wikidata: Q82019960
• Mol file: 90012-37-6.mol

Synonyms:90012-37-6;NSC39144;DTXSID10284819;2-Dodecyl-1H-1lambda~6~,2-benzothiazole-1,1,3(2H)-trione;NSC-39144

Chemical Property of 2-Dodecyl-1H-1lambda~6~,2-benzothiazole-1,1,3(2H)-trione

Chemical Property:

• Vapor Pressure: 1.54E-09mmHg at 25°C
• Boiling Point: 484.4°Cat760mmHg
• Flash Point: 246.7°C
• Density: 1.114g/cm³
• XLogP3: 6.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 11
• Exact Mass: 351.18681496
• Heavy Atom Count: 24
• Complexity: 483

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCCCCCN1C(=O)C2=CC=CC=C2S1(=O)=O

Technology Process of 2-Dodecyl-1H-1lambda~6~,2-benzothiazole-1,1,3(2H)-trione

There total 4 articles about 2-Dodecyl-1H-1lambda~6~,2-benzothiazole-1,1,3(2H)-trione 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: 48.0%

1-dodecyl alcohol (112-53-8) + saccharin (81-07-2) → 3-dodecyloxy-1,2-benzisothiazole 1,1-dioxide + 2-dodecyl-1,2-benzisothiazol-3(2H)-one 1,1-dioxide (90012-37-6)

Guidance literature:

With di-isopropyl azodicarboxylate; triphenylphosphine; In tetrahydrofuran; at 0 - 20 ℃; regioselective reaction;

DOI:10.3184/174751913X13716447161975

Reference yield:

saccharin sodium salt (128-44-9) → 2-dodecyl-1,2-benzisothiazol-3(2H)-one 1,1-dioxide (90012-37-6)

Guidance literature:

In N,N-dimethyl-formamide;

DOI:10.1021/jo01059a106

Reference yield:

2-sulfobenzoic acid cyclic anhydride (81-08-3) + n-Dodecylamine (124-22-1) → 2-dodecyl-1,2-benzisothiazol-3(2H)-one 1,1-dioxide (90012-37-6)

Guidance literature:

With chloroform; Erwaermen des Reaktionsprodukts mit Acetanhydrid und Natriumacetat;

upstream raw materials:

2-sulfobenzoic acid cyclic anhydride

n-Dodecylamine

saccharin sodium salt

1-dodecyl alcohol

Downstream raw materials:

N-dodecylbenzamide

N-Dodecyl-cyclohexylcarboxamid