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98-51-1

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98-51-1 Usage

Chemical Properties

colourless liquid

Uses

4-tert-Butyltoluene is used as pharmaceutical intermediate, Solvent for resins, intermediate in organic synthesis. It is an intermediate for the production of the acaricide pyridaben.

Preparation

Synthesis of 4-tert-butyltoluene: Put toluene in the reaction kettle, add catalyst, then add tert-butane chloride, after the reaction, wash with water and layer, and the organic layer is distilled to obtain the product. Alkylation of isobutylene and toluene in the presence of sulfuric acid can also be used to produce 4-tert-butyltoluene.

Synthesis Reference(s)

Synthetic Communications, 21, p. 1273, 1991 DOI: 10.1080/00397919108021046

General Description

Clear colorless liquid with an aromatic gasoline-like odor.

Air & Water Reactions

Flammable. Insoluble in water.

Reactivity Profile

4-tert-Butyltoluene may react with oxidizing materials.

Hazard

Toxic by inhalation, ingestion, and skin absorption. Eye and upper respiratory tract irritant.

Health Hazard

p-tert-Butyl toluene is an irritant of the mucous membranes, a central nervous system depressant and may cause cardiovascular and hematologic disturbances; chronic exposure in animals causes lung, brain, liver, and kidney damage.

Fire Hazard

4-tert-Butyltoluene is combustible.

Safety Profile

Moderately toxic by inhalation and ingestion. A skin and human eye irritant. Human systemic effects by inhalation: nausea or vomiting, conjunctiva irritation, unspecified effects on the sense of taste. Inhalation of vapors causes irritation of lungs and depression of central nervous system. Prolonged exposure may result in damage to liver and kidneys. Flammable when exposed to heat or flame. Incompatible with oxidizing materials. When heated to decomposition it emits acrid smoke and fumes.

Carcinogenicity

p-tert-Butyl toluene was not mutagenic in a number of bacterial strains in the Ames assay with or without metabolic activation.

Purification Methods

A sample containing 5% of the meta-isomer is purified by selective mercuration. Fractional distillation of the solid arylmercuric acetate, after removal from the residual hydrocarbon, gives pure p-tert-butyltoluene [Stock & Brown J Am Chem Soc 81 5615 1959]. [Beilstein 5 H 439, 5 III 1003, 5 IV 1079.]

Check Digit Verification of cas no

The CAS Registry Mumber 98-51-1 includes 5 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 2 digits, 9 and 8 respectively; the second part has 2 digits, 5 and 1 respectively.
Calculate Digit Verification of CAS Registry Number 98-51:
(4*9)+(3*8)+(2*5)+(1*1)=71
71 % 10 = 1
So 98-51-1 is a valid CAS Registry Number.
InChI:InChI=1/C11H16/c1-9-5-7-10(8-6-9)11(2,3)4/h5-8H,1-4H3

98-51-1 Well-known Company Product Price

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  • (Code)Product description
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  • Alfa Aesar

  • (A18214)  4-tert-Butyltoluene, 95%   

  • 98-51-1

  • 500ml

  • 309.0CNY

  • Detail
  • Aldrich

  • (B102628)  4-tert-Butyltoluene  95%

  • 98-51-1

  • B102628-500G

  • 831.87CNY

  • Detail
  • Aldrich

  • (B102628)  4-tert-Butyltoluene  95%

  • 98-51-1

  • B102628-3KG

  • 3,253.77CNY

  • Detail

98-51-1SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 12, 2017

Revision Date: Aug 12, 2017

1.Identification

1.1 GHS Product identifier

Product name 4-tert-Butyltoluene

1.2 Other means of identification

Product number -
Other names Benzene, 1-(1,1-dimethylethyl)-4-methyl-

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:98-51-1 SDS

98-51-1Relevant articles and documents

Template-free synthesis of highly selective amorphous aluminosilicate catalyst for toluene alkylation

Peta, Sreenivasulu,Zhang, Tao,Dubovoy, Viktor,Koh, Katherine,Hu, Maocong,Wang, Xianqin,Asefa, Tewodros

, p. 155 - 159 (2018)

In this paper, we report a simple template-free synthetic method that produces amorphous, nanoporous aluminosilicate and highly selective catalyst for toluene alkylation. The structure and composition of the material and its corresponding control material are characterized by various techniques. The material shows excellent catalytic selectivity for alkylation of toluene by tert-butyl alcohol in temperatures between 50–150 °C under atmospheric pressure, producing exclusively 4-tert-butlytoluene (ca. 99%).

Using Data Science To Guide Aryl Bromide Substrate Scope Analysis in a Ni/Photoredox-Catalyzed Cross-Coupling with Acetals as Alcohol-Derived Radical Sources

Doyle, Abigail G.,Gandhi, Shivaani S.,Jiang, Shutian,Kariofillis, Stavros K.,Martinez Alvarado, Jesus I.,?urański, Andrzej M.

supporting information, p. 1045 - 1055 (2022/01/19)

Ni/photoredox catalysis has emerged as a powerful platform for C(sp2)–C(sp3) bond formation. While many of these methods typically employ aryl bromides as the C(sp2) coupling partner, a variety of aliphatic radical sources have been investigated. In principle, these reactions enable access to the same product scaffolds, but it can be hard to discern which method to employ because nonstandardized sets of aryl bromides are used in scope evaluation. Herein, we report a Ni/photoredox-catalyzed (deutero)methylation and alkylation of aryl halides where benzaldehyde di(alkyl) acetals serve as alcohol-derived radical sources. Reaction development, mechanistic studies, and late-stage derivatization of a biologically relevant aryl chloride, fenofibrate, are presented. Then, we describe the integration of data science techniques, including DFT featurization, dimensionality reduction, and hierarchical clustering, to delineate a diverse and succinct collection of aryl bromides that is representative of the chemical space of the substrate class. By superimposing scope examples from published Ni/photoredox methods on this same chemical space, we identify areas of sparse coverage and high versus low average yields, enabling comparisons between prior art and this new method. Additionally, we demonstrate that the systematically selected scope of aryl bromides can be used to quantify population-wide reactivity trends and reveal sources of possible functional group incompatibility with supervised machine learning.

A Mild, General, Metal-Free Method for Desulfurization of Thiols and Disulfides Induced by Visible-Light

Qiu, Wenting,Shi, Shuai,Li, Ruining,Lin, Xianfeng,Rao, Liangming,Sun, Zhankui

supporting information, p. 1255 - 1258 (2021/05/05)

A visible-light-induced metal-free desulfurization method for thiols and disulfides has been explored. This radical desulfurization features mild conditions, robustness, and excellent functionality compatibility. It was successfully applied not only to the desulfurization of small molecules, but also to peptides.

Flow Friedel–Crafts alkylation of 1-adamantanol with arenes using HO-SAS as an immobilized acid catalyst

Kasakado, Takayoshi,Hyodo, Mamoru,Furuta, Akihiro,Kamardine, Aina,Ryu, Ilhyong,Fukuyama, Takahide

, p. 2253 - 2257 (2020/12/15)

In this communication flow Friedel–Crafts alkylation was studied using hydroxy-substituted sulfonic acid-functionalized silica as a catalyst and 1-adamantanol as a model substrate. The reaction of 1-adamantanol (1a) with toluene (2a) proceeded well with 5 min of residence time at 120°C to give good yield of 1-tolyladamantane (3a) as a 1:9 mixture of meta and para isomers. When the flow synthesis was carried out over 2.5 hr of running time, the collected five fractions contain the product 3a in 97–92% yields, suggesting the durability of the catalyst.

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