Benzene, [2-(1,1-dimethylethyl)-1-cyclobuten-1-yl]-

Base Information

• Chemical Name: Benzene, [2-(1,1-dimethylethyl)-1-cyclobuten-1-yl]-
• CAS No.: 647028-10-2
• Molecular Formula: C14H18
• Molecular Weight: 186.297
• DSSTox Substance ID: DTXSID40478123
• Wikidata: Q82311318
• Mol file: 647028-10-2.mol

Synonyms:Benzene, [2-(1,1-dimethylethyl)-1-cyclobuten-1-yl]-;647028-10-2;DTXSID40478123

Chemical Property of Benzene, [2-(1,1-dimethylethyl)-1-cyclobuten-1-yl]-

Chemical Property:

• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 2
• Exact Mass: 186.140850574
• Heavy Atom Count: 14
• Complexity: 233

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(C)(C)C1=C(CC1)C2=CC=CC=C2

Technology Process of Benzene, [2-(1,1-dimethylethyl)-1-cyclobuten-1-yl]-

There total 2 articles about Benzene, [2-(1,1-dimethylethyl)-1-cyclobuten-1-yl]- 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: 73.0%

tert.-butyl lithium (594-19-4) + 1-phenylsulfonyl-2-phenyl-1-cyclobutene (647028-03-3) → (2-tert-butyl-1-cyclobuten-1-yl)benzene (647028-10-2)

Guidance literature:

In tetrahydrofuran; at 0 ℃; for 0.5h;

DOI:10.1002/chem.200304902

Reference yield:

phenylmagnesium chloride (100-59-4) → (2-tert-butyl-1-cyclobuten-1-yl)benzene (647028-10-2)

Guidance literature:

Multi-step reaction with 2 steps

1: 95 percent / tetrahydrofuran / 0.5 h / 0 °C

2: 73 percent / tetrahydrofuran / 0.5 h / 0 °C

In tetrahydrofuran;

DOI:10.1002/chem.200304902

Reference yield:

(2-tert-butyl-1-cyclobuten-1-yl)benzene (647028-10-2) → anti-5,5-dimethyl-1-phenyl-1,4-hexanediol + syn-5,5-dimethyl-1-phenyl-1,4-hexanediol

Guidance literature:

(2-tert-butyl-1-cyclobuten-1-yl)benzene; With borane-THF; In tetrahydrofuran; at 0 - 40 ℃; for 16.5h;

With sodium hydroxide; dihydrogen peroxide; In tetrahydrofuran; at 0 ℃; Further stages. Title compound not separated from byproducts.;

DOI:10.1002/chem.200304902

upstream raw materials:

tert.-butyl lithium

1-phenylsulfonyl-2-phenyl-1-cyclobutene

phenylmagnesium chloride