3-Cyanomethyl-2-methylbenzo[b]thiophene

Base Information

• Chemical Name: 3-Cyanomethyl-2-methylbenzo[b]thiophene
• CAS No.: 91093-21-9
• Molecular Formula: C₁₁H₉NS
• Molecular Weight: 187.265
• DSSTox Substance ID: DTXSID20598459
• Wikidata: Q82494220
• Mol file: 91093-21-9.mol

Synonyms:3-Cyanomethyl-2-methylbenzo[b]thiophene;91093-21-9;N-HEXYLASPARTICACID;SCHEMBL9270189;DTXSID20598459;AKOS006277302;AB16604;AC-12337;(2-Methyl-1-benzothiophen-3-yl)acetonitrile;2-(2-METHYLBENZO[B]THIOPHEN-3-YL)ACETONITRILE

Chemical Property of 3-Cyanomethyl-2-methylbenzo[b]thiophene

Chemical Property:

• Vapor Pressure: 3.11E-05mmHg at 25°C
• Refractive Index: 1.65
• Boiling Point: 355.5°Cat760mmHg
• Flash Point: 168.8°C
• PSA: 52.03000
• Density: 1.204g/cm³
• LogP: 3.27578
• XLogP3: 3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 187.04557046
• Heavy Atom Count: 13
• Complexity: 230

Purity/Quality:

98%Min ^*data from raw suppliers

3-CYANOMETHYL-2-METHYLBENZO[B]THIOPHENE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C2=CC=CC=C2S1)CC#N

Technology Process of 3-Cyanomethyl-2-methylbenzo[b]thiophene

There total 4 articles about 3-Cyanomethyl-2-methylbenzo[b]thiophene 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%

sodium cyanide (143-33-9,25596-52-5) + 3-chloromethyl-2-methyl-benzo[b]thiophene (16957-90-7) → 3-(cyanomethyl)-2-methylbenzothiophene (91093-21-9)

Guidance literature:

With tetrabutylammomium bromide; In water; benzene; at 60 ℃; for 2h;

DOI:10.1246/bcsj.63.1311

Reference yield: 63.0%

trimethylsilyl cyanide (7677-24-9) + C10H9BrS → 3-(cyanomethyl)-2-methylbenzothiophene (91093-21-9)

Guidance literature:

With potassium carbonate; In acetonitrile;

DOI:10.1002/chem.202000990

Reference yield: 47.0%

3-chloromethyl-2-methyl-benzo[b]thiophene (16957-90-7) → 3-(cyanomethyl)-2-methylbenzothiophene (91093-21-9)

Guidance literature:

With sodium hydroxide; NaCN; tetrabutylammomium bromide; In hexane; water;

upstream raw materials:

sodium cyanide

3-chloromethyl-2-methyl-benzo[b]thiophene

2-Methylbenzothiophene

trimethylsilyl cyanide

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