3-(2-Benzoxazolylthio)propionitrile

Base Information

• Chemical Name: 3-(2-Benzoxazolylthio)propionitrile
• CAS No.: 25176-73-2
• Molecular Formula: C₁₀H₈N₂OS
• Molecular Weight: 204.252
• ChEMBL ID: CHEMBL299221
• DSSTox Substance ID: DTXSID401289764
• Mol file: 25176-73-2.mol

Synonyms:3-(2-benzoxazolylthio)propionitrile;25176-73-2;CHEMBL299221;DTXSID401289764;3-(2-Benzoxazolylthio)propanenitrile;AKOS000217602

Chemical Property of 3-(2-Benzoxazolylthio)propionitrile

Chemical Property:

• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 204.03573406
• Heavy Atom Count: 14
• Complexity: 238

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)N=C(O2)SCCC#N

Technology Process of 3-(2-Benzoxazolylthio)propionitrile

There total 1 articles about 3-(2-Benzoxazolylthio)propionitrile 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:

benzo[d]oxazole-2-(3H)-thione (2382-96-9) + acrylonitrile (107-13-1,25014-41-9) → 3-(3-benzothiazolinyl-2-thiono) propionic acid (41405-51-0) + 3-(2-benzoxazolylthio)propanenitrile (25176-73-2) + 3-(2-Benzoxazolylthio)propionamide (92064-62-5) + 3-(2-Benzoxazolylthio)propionic acid (60788-67-2)

Guidance literature:

With sulfuric acid; at 110 ℃; for 1h; Product distribution; different time, temperature, solvent, AlCl₃ as reagent;

DOI:10.1007/BF00542791

Reference yield: 90.0%

3-(2-benzoxazolylthio)propanenitrile (25176-73-2) → 3-(2-Benzoxazolylthio)propionic acid (60788-67-2)

Guidance literature:

With hydrogenchloride; derivatives with CN and CONH₂ gived a same product;

DOI:10.1007/BF00542791

upstream raw materials:

benzo[d]oxazole-2-(3H)-thione

acrylonitrile

Downstream raw materials:

3-(2-Benzoxazolylthio)propionic acid