[(3-Methylbutyl)sulfinyl]benzene

Base Information

• Chemical Name: [(3-Methylbutyl)sulfinyl]benzene
• CAS No.: 1918-88-3
• Molecular Formula: C11H16OS
• Molecular Weight: 196.313
• NSC Number: 138984
• DSSTox Substance ID: DTXSID90300783
• Nikkaji Number: J2.585.910C
• Mol file: 1918-88-3.mol

Synonyms:[(3-methylbutyl)sulfinyl]benzene;1918-88-3;((3-Methylbutyl)sulfinyl)benzene;NSC 138984;NSC138984;Isopentylphenyl sulfoxide;(isopentylsulfinyl)benzene;SCHEMBL21950400;DTXSID90300783;NSC-138984

Chemical Property of [(3-Methylbutyl)sulfinyl]benzene

Chemical Property:

• Vapor Pressure: 0.000631mmHg at 25°C
• Boiling Point: 319.5°Cat760mmHg
• Flash Point: 147°C
• Density: 1.07g/cm³
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 196.09218630
• Heavy Atom Count: 13
• Complexity: 160

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)CCS(=O)C1=CC=CC=C1

Technology Process of [(3-Methylbutyl)sulfinyl]benzene

There total 5 articles about [(3-Methylbutyl)sulfinyl]benzene 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: 93.0%

3-methyl-3-nitro-1-(phenylsulfinyl)-butane (61174-01-4) → isopentyl phenyl sulfone (1918-88-3)

Guidance literature:

With 2,2'-azobis(isobutyronitrile); tri-n-butyl-tin hydride; In benzene; for 2h; Heating;

DOI:10.1016/S0040-4039(00)87505-X

Reference yield: 93.0%

3-methylbutyl phenyl sulfide (13910-11-7) → isopentyl phenyl sulfone (1918-88-3)

Guidance literature:

With 1,1-dihydroperoxycyclohexane; In dichloromethane; at 20 ℃; for 2h;

DOI:10.1016/j.tetlet.2008.03.122

Reference yield:

isoamyl tosylate (2431-75-6) → isopentyl phenyl sulfone (1918-88-3)

Guidance literature:

Multi-step reaction with 2 steps

1: tetrahydrofuran / 12 h / Ambient temperature

2: m-CPBA / CH₂Cl₂ / a) 0 deg C, 2 h, b) RT, 12 h

With 3-chloro-benzenecarboperoxoic acid; In tetrahydrofuran; dichloromethane;

DOI:10.1248/cpb.44.703

upstream raw materials:

3-methyl-3-nitro-1-(phenylsulfinyl)-butane

3-methylbutyl phenyl sulfide

isoamyl tosylate

lithium thiophenoxide

Downstream raw materials:

1-phenylsulphonyl-3-methyl butane

phenylsulfonyl fluoride