[(4-Tert-butylphenyl)sulfonyl]acetonitrile

Base Information

• Chemical Name: [(4-Tert-butylphenyl)sulfonyl]acetonitrile
• CAS No.: 64445-04-1
• Molecular Formula: C12H15NO2S
• Molecular Weight: 237.323
• DSSTox Substance ID: DTXSID30394727
• Mol file: 64445-04-1.mol

Synonyms:64445-04-1;[(4-tert-butylphenyl)sulfonyl]acetonitrile;2-((4-(TERT-BUTYL)PHENYL)SULFONYL)ACETONITRILE;2-(4-tert-butylphenyl)sulfonylacetonitrile;SBB062386;SCHEMBL4073443;DTXSID30394727;UKRHKLHRSIUATR-UHFFFAOYSA-N;MFCD00245070;STL140818;AKOS005716356;MS-10843;2-(4-tert-butylbenzenesulfonyl)acetonitrile;2-(4-tert-butylbenzenesulfonyl) acetonitrile;CS-0326740

Chemical Property of [(4-Tert-butylphenyl)sulfonyl]acetonitrile

Chemical Property:

• PSA: 66.31000
• LogP: 3.36218
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 237.08234989
• Heavy Atom Count: 16
• Complexity: 370

Purity/Quality:

99% ^*data from raw suppliers

2-((4-(tert-Butyl)phenyl)sulfonyl)acetonitrile 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of [(4-Tert-butylphenyl)sulfonyl]acetonitrile

There total 1 articles about [(4-Tert-butylphenyl)sulfonyl]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: 55.0%

1-tert-butyl-4-iodobenzene (35779-04-5) + 3-azido-2-methylbut-3-en-2-ol (1624363-23-0) → 2-((4-(tert-butyl) phenyl)sulfonyl)acetonitrile (64445-04-1)

Guidance literature:

With 1,4-diazabicyclo [2.2.2] octane-1,4-diium-1,4-disulfinate; In acetonitrile; at 20 ℃; for 24h; Inert atmosphere; UV-irradiation;

DOI:10.1039/d0cc00351d

Reference yield: 62.0%

2-((4-(tert-butyl) phenyl)sulfonyl)acetonitrile (64445-04-1) + 2,5- dimethoxyphenylphenyl azide → 4-((4-(tert-butyl)phenyl)sulfonyl)-1-(2,5-dimethoxyphenyl)-1H-1,2,3-triazol-5-amine

Guidance literature:

With sodium methylate; In methanol; at 20 ℃;

Reference yield: 15.0%

2-((4-(tert-butyl) phenyl)sulfonyl)acetonitrile (64445-04-1) + 2-Methoxi-5-methylphenylazid (77721-47-2) → 4-((4-(tert-butyl)phenyl)sulfonyl)-1-(2-methoxy-5-methylphenyl)-1H-1,2,3-triazol-5-amine

Guidance literature:

With sodium methylate; In methanol; at 20 ℃; Inert atmosphere;

DOI:10.1021/acs.jmedchem.0c02201

upstream raw materials:

1-tert-butyl-4-iodobenzene

3-azido-2-methylbut-3-en-2-ol

Downstream raw materials:

C₁₉H₁₈N₄O₃S

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