tert-Butylbenzene

Base Information

• Chemical Name: tert-Butylbenzene
• CAS No.: 98-06-6
• Molecular Formula: C10H14
• Molecular Weight: 134.221
• Hs Code.: 29029080
• European Community (EC) Number: 202-632-4
• NSC Number: 6557
• UN Number: 2709
• UNII: M1R2NME7S2
• DSSTox Substance ID: DTXSID3047138
• Nikkaji Number: J43.279B
• Wikipedia: Tert-Butylbenzene
• Wikidata: Q20950424
• Metabolomics Workbench ID: 124736
• ChEMBL ID: CHEMBL1797277
• Mol file: 98-06-6.mol

Synonyms:t-butylbenzene;tert-butylbenzene

Chemical Property of tert-Butylbenzene

Chemical Property:

• Appearance/Colour: clear, colorless clear liquid
• Vapor Pressure: 4.79 mm Hg ( 37.7 °C)
• Melting Point: -58 °C
• Refractive Index: n20/D 1.492(lit.)
• Boiling Point: 167.8 °C at 760 mmHg
• PKA: >14 (Schwarzenbach et al., 1993)
• Flash Point: 34.4 °C
• PSA: 0.00000
• Density: 0.867 g/cm³
• LogP: 2.98410
• Storage Temp.: Flammables area
• Solubility.: 29.5mg/l
• Water Solubility.: 0.03 g/L (20 ºC)
• XLogP3: 4.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 134.109550447
• Heavy Atom Count: 10
• Complexity: 91.1

Purity/Quality:

99.9% ^*data from raw suppliers

tert-Butylbenzene ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn,F,Xi
• Hazard Codes: Xn,F,Xi,N
• Statements: 10-20-38-51/53-36
• Safety Statements: 23-24/25-61-26

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Solvents -> Aromatic Solvents
• Canonical SMILES: CC(C)(C)C1=CC=CC=C1
• Uses: Organic synthesis, polymerization solvent, polymer linking agent. tert-Butylbenzene is an useful intermediate for manufacturing agrochemicals and pharmaceuticals. tert-Butyl Toluene is used as a solvent for resins.

Technology Process of tert-Butylbenzene

There total 6 articles about tert-Butylbenzene 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:

tert-butylbenzene (253185-03-4,253185-04-5) → tert-Butyl-benzene (98-06-6)

Guidance literature:

In trichlorofluoromethane; at -196.1 ℃; Irradiation;

DOI:10.1039/P29840001201

Reference yield:

tert-butylbenzene (253185-03-4,253185-04-5) + n-propylbenzene radical cation (103-65-1) → phenylpropane (103-65-1) + tert-Butyl-benzene (98-06-6)

Guidance literature:

at 335 ℃; Thermodynamic data; -ΔG^o;

DOI:10.1021/ja00365a002

Reference yield:

tert-butylbenzene (253185-03-4,253185-04-5) + cumene radical cation (98-82-8) → Isopropylbenzene (98-82-8) + tert-Butyl-benzene (98-06-6)

Guidance literature:

at 335 ℃; Thermodynamic data; -ΔG^o;

DOI:10.1021/ja00365a002

upstream raw materials:

tert-butylbenzene

n-propylbenzene radical cation

cumene radical cation

benzene radical cation

Refernces

Kinetics of the 1,2-Migration of Carbon-Centered Groups in 2-Substituted 2,2-Dimethylethyl Radicals

10.1021/ja00335a037

The research investigates the kinetics of 1,2-migration of carbon-centered groups in 2-substituted 2,2-dimethylethyl radicals. The purpose of the study was to understand the factors controlling the migration rates of different R groups and to compare their relative migratory aptitudes. The research concluded that migratory aptitudes increase along the series R = N=C < Me,CC=C < Ph < Me,CC=O < H2C=CH, with the preferred pre-exponential factors lying in the range 10^10.9-10^12.0 s^-1, and activation energies varying from 16.4 kcal/mol for R = N=C to 5.7 kcal/mol for R = H2C=CH. The study involved a range of chemicals, including tert-butylbenzene, di-tert-butylacetylene, di-tert-butyl ketone, pivalonitrile, and carbon tetrachloride, among others, to measure the rates of rearrangement relative to the rate of reaction with carbon tetrachloride by GC and GC/MS analyses.

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