2-Oxo-3(2H)-benzothiazolacetonitrile

Base Information

• Chemical Name: 2-Oxo-3(2H)-benzothiazolacetonitrile
• CAS No.: 61516-68-5
• Molecular Formula: C9H6N2OS
• Molecular Weight: 190.2217
• UNII: 8J811U85U2
• DSSTox Substance ID: DTXSID9041445
• Nikkaji Number: J1.621.319E
• Wikidata: Q27270625
• Mol file: 61516-68-5.mol

Synonyms:2-Oxo-3(2H)-benzothiazolacetonitrile;61516-68-5;3(2H)-Benzothiazoleacetonitrile, 2-oxo-;8J811U85U2;UNII-8J811U85U2;2-(2-oxo-1,3-benzothiazol-3-yl)acetonitrile;DTXSID9041445;SCHEMBL10669723;TXOKQMSSJAIOPM-UHFFFAOYSA-N;2-oxo-3-benzothiazoline acetonitrile;AKOS002760278;OXO-3(2H)-BENZOTHIAZOLACETONITRILE, 2-;Q27270625;Z335451272

Chemical Property of 2-Oxo-3(2H)-benzothiazolacetonitrile

Chemical Property:

• Vapor Pressure: 2.29E-06mmHg at 25°C
• Boiling Point: 392.4°Cat760mmHg
• Flash Point: 191.1°C
• Density: 1.393g/cm³
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 190.02008399
• Heavy Atom Count: 13
• Complexity: 270

Purity/Quality:

97% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)N(C(=O)S2)CC#N

Technology Process of 2-Oxo-3(2H)-benzothiazolacetonitrile

There total 8 articles about 2-Oxo-3(2H)-benzothiazolacetonitrile 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: 98.0%

2-oxo-3(2H)-benzothiazolineacetamide (881-11-8) → 2-oxo-3(2H)-benzothiazolineacetonitrile (61516-68-5)

Guidance literature:

With tetralin; phosphorus pentoxide; 1.) 160-182 deg C, 1h; 2.) 0-10 deg C, 1 h;

Reference yield: 95.0%

2(3H)-Benzothiazolone (934-34-9) + chloroacetonitrile (107-14-2) → 2-oxo-3(2H)-benzothiazolineacetonitrile (61516-68-5)

Guidance literature:

With potassium hydroxide; In acetone; Heating;

Reference yield: 91.0%

potassium cyanide (151-50-8) + 3-(chloromethyl)-2-benzothiazolinone (73762-91-1) → 2-oxo-3(2H)-benzothiazolineacetonitrile (61516-68-5)

Guidance literature:

In acetone; at 56 - 58 ℃; for 24h;

upstream raw materials:

2(3H)-Benzothiazolone

chloroacetonitrile

acetic anhydride

2-oxo-3(2H)-benzothiazolineacetamide

Refernces

• 1、 D'Amico, John J.,Bollinger, Frederic G.,Freeman, John J.. "Synthesis of 2-Oxo and 2-Thioxo-3(2H)-benzothiazoleethanimic Acid Anhydride with Acetic Acid and Related Products". . p. 1503 - 1509. Retrieved 2007/10/02.
• 2、 -. "Use of benzothiazoline compounds as plant growth regulants". . . Retrieved 2008/06/13.