2-(1,2-Benzothiazol-3-yl)acetonitrile

Base Information

• Chemical Name: 2-(1,2-Benzothiazol-3-yl)acetonitrile
• CAS No.: 37839-44-4
• Molecular Formula: C9H6N2S
• Molecular Weight: 174.22200
• European Community (EC) Number: 821-351-3
• DSSTox Substance ID: DTXSID801296268
• Mol file: 37839-44-4.mol

Synonyms:2-(1,2-benzothiazol-3-yl)acetonitrile;37839-44-4;1,2-Benzisothiazole-3-acetonitrile;1,2-benzisothiazol-3-ylacetonitrile;SCHEMBL7457162;DTXSID801296268;AKOS006279339;EN300-252098;AA-516/30012055;Z1198158705

Chemical Property of 2-(1,2-Benzothiazol-3-yl)acetonitrile

Chemical Property:

• PSA: 64.92000
• LogP: 2.36238
• XLogP3: 2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 174.02516937
• Heavy Atom Count: 12
• Complexity: 208

Purity/Quality:

97% ^*data from raw suppliers

2-(1,2-benzothiazol-3-yl)acetonitrile 95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)C(=NS2)CC#N

Technology Process of 2-(1,2-Benzothiazol-3-yl)acetonitrile

There total 5 articles about 2-(1,2-Benzothiazol-3-yl)acetonitrile 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]isothiazol-3-yl-cyano-acetic acid ethyl ester (29920-13-6) → 2-(1,2-benzisothiazol-3-yl)acetonitrile (37839-44-4)

Guidance literature:

In water; dimethyl sulfoxide; at 100 ℃; for 24h;

DOI:10.1039/P19720003006

Reference yield:

1,2-Benzisothiazol-3-yl-acetic acid ethyl ester (29266-67-9) → 2-(1,2-benzisothiazol-3-yl)acetonitrile (37839-44-4)

Guidance literature:

Multi-step reaction with 2 steps

1: aq. NH₃ / ethanol / Ambient temperature

2: POCl₃ / Heating

With ammonium hydroxide; trichlorophosphate; In ethanol;

DOI:10.1039/P19720003006

Reference yield:

benzo[d]isothiazol-3-yl-malonic acid diethyl ester (34761-08-5) → 2-(1,2-benzisothiazol-3-yl)acetonitrile (37839-44-4)

Guidance literature:

Multi-step reaction with 3 steps

1: NaOEt, urea / ethanol / Heating

2: aq. NH₃ / ethanol / Ambient temperature

3: POCl₃ / Heating

With ammonium hydroxide; sodium ethanolate; urea; trichlorophosphate; In ethanol;

DOI:10.1039/P19720003006

upstream raw materials:

1,2-Benzisothiazol-3-essigsaeureamid

benzo[d]isothiazol-3-yl-cyano-acetic acid ethyl ester

1,2-Benzisothiazol-3-yl-acetic acid ethyl ester

benzo[d]isothiazol-3-yl-malonic acid diethyl ester

Downstream raw materials:

(Z)-2-Benzo[d]isothiazol-3-yl-3-[4-(2-diethylamino-ethoxy)-phenyl]-acrylonitrile

2-(1,2-benzisothiazol-3-yl)-3-<2-(2-morpholinoethoxy)phenyl>acrylonitrile hydrochloride

(Z)-2-Benzo[d]isothiazol-3-yl-3-[2-(2-morpholin-4-yl-ethoxy)-phenyl]-acrylonitrile

(Z)-2-Benzo[d]isothiazol-3-yl-3-[2-(2-diethylamino-ethoxy)-phenyl]-acrylonitrile; hydrochloride