2-(1-Benzothiophen-2-yl)acetonitrile

Base Information

• Chemical Name: 2-(1-Benzothiophen-2-yl)acetonitrile
• CAS No.: 75444-80-3
• Molecular Formula: C10H7NS
• Molecular Weight: 173.238
• European Community (EC) Number: 817-618-9
• DSSTox Substance ID: DTXSID10505031
• Wikidata: Q82359862

Synonyms:75444-80-3;Benzo[b]thiophene-2-acetonitrile;2-(1-benzothiophen-2-yl)acetonitrile;2-(benzo[b]thiophen-2-yl)acetonitrile;SCHEMBL274427;benzo[b]thiophen-2-acetonitrile;DTXSID10505031;SPJJYCYYBXUZCP-UHFFFAOYSA-N;benzo[b]thiophen-2-yl-acetonitrile;(1-Benzothiophen-2-yl)acetonitrile;AKOS022638745;CS-0210484;FT-0762328;EN300-223813;Z1255396401

Chemical Property of 2-(1-Benzothiophen-2-yl)acetonitrile

Chemical Property:

• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 173.02992040
• Heavy Atom Count: 12
• Complexity: 205

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-(1-Benzothiophen-2-yl)acetonitrile

There total 15 articles about 2-(1-Benzothiophen-2-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: 74.0%

(2aS,7aR)-2a,7a-Dihydro-1H-7-thia-cyclobuta[a]inden-2-one oxime → benzothiophene-2-acetonitrile (75444-80-3)

Guidance literature:

With thionyl chloride; In N,N-dimethyl-formamide; at 10 ℃;

Reference yield: 68.0%

methyl 4-(benzothiophen-2-yl)-5-methyl-isoxazole-3-carboxylate → benzothiophene-2-acetonitrile (75444-80-3)

Guidance literature:

With potassium fluoride; In 1-methyl-pyrrolidin-2-one; water; at 200 ℃; for 0.333333h; Microwave irradiation; Inert atmosphere;

DOI:10.1021/ol503479g

Reference yield:

1,4-dioxane (123-91-1,28347-88-8,28347-91-3,39449-24-6,54841-74-6) + benzothiophene-2-methanol (17890-56-1) + 2-chloromethylbenzo[b]thiophene (2076-88-2) → benzothiophene-2-acetonitrile (75444-80-3)

Guidance literature:

With thionyl chloride; In water; ethyl acetate; Petroleum ether;

upstream raw materials:

2-chloromethylbenzo[b]thiophene

potassium cyanide

2-bromomethylbenzo[b]thiophene

sodium cyanide

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