18995-35-2

Basic information

• Product Name: 1-tert-Butoxy-4-chlorobenzene
• Synonyms: p-t-Buthoxychlorobenzene;TERT-BUTYL 4-CHLOROPHENYL ETHER;1-CHLORO-4-(1,1-DIMETHYL ETHYL) BENZENE ETHER;1-TERT-BUTOXY-4-CHLOROBENZENE;2-(4-CHLORO PHENOXY)TERT BUTANE;2-(4-CHLORO PHENOXY)TERT BUTYL;1-CHLORO-4-TERT-BUTOXYBENZENE;1-chloro-4-[(2-methylpropan-2-yl)oxy]benzene
• CAS NO: 18995-35-2
• Molecular Formula: C₁₀H₁₃ClO
• Molecular Weight: 184.66
• Mol File: 18995-35-2.mol
• Article Data: 9

Chemical Properties

• Boiling Point: 230.9 °C at 760 mmHg
• Flash Point: 98.4 °C
• Appearance: Colorless transparent liquid
• Density: 1.055 g/cm³
• Vapor Pressure: 0.0974mmHg at 25°C
• Refractive Index: 1.5040-1.5080
• CAS DataBase Reference: 1-tert-Butoxy-4-chlorobenzene(CAS DataBase Reference)
• NIST Chemistry Reference: 1-tert-Butoxy-4-chlorobenzene(18995-35-2)
• EPA Substance Registry System: 1-tert-Butoxy-4-chlorobenzene(18995-35-2)

Safety Data

• Hazardous Substances Data: 18995-35-2(Hazardous Substances Data)

Usage

Description

1-tert-Butoxy-4-chlorobenzene is an organic compound with the molecular formula C10H13ClO. It is a derivative of chlorobenzene, featuring a tert-butoxy group attached to the benzene ring. 1-tert-Butoxy-4-chlorobenzene is known for its stability and reactivity, making it a versatile building block in the synthesis of various chemicals and pharmaceuticals.

Uses

1. Used in Silico Prediction of Drug-Induced Myelotoxicity:
1-tert-Butoxy-4-chlorobenzene is utilized as a reagent in the Naive Bayes method, a statistical technique employed in computational biology for predicting drug-induced myelotoxicity. This application aids in the early stages of drug development, helping to identify potential side effects and streamline the process of drug discovery.
2. Reagent for the Preparation of p-tert-butoxystyrene:
As a reagent, 1-tert-Butoxy-4-chlorobenzene is used in the synthesis of p-tert-butoxystyrene, an important intermediate in the production of various drugs, agrochemicals, and monomers. The compound's unique structure allows for selective reactions, facilitating the creation of a wide range of products.
3. Used in the Agrochemical Industry:
1-tert-Butoxy-4-chlorobenzene is employed as a key intermediate in the agrochemical industry for the development of new pesticides and other chemical products. Its use in this sector contributes to the advancement of more effective and environmentally friendly solutions for crop protection and management.
4. Used in the Monomers Industry:
In the monomers industry, 1-tert-Butoxy-4-chlorobenzene serves as a valuable intermediate for the synthesis of various polymers and resins. Its unique properties enable the production of materials with specific characteristics, such as enhanced durability, heat resistance, or chemical stability, which are essential for various applications in the plastics, coatings, and adhesives markets.

InChI:InChI=1/C10H13ClO/c1-10(2,3)12-9-6-4-8(11)5-7-9/h4-7H,1-3H3

Upstream product

• 507-20-0 tertiary butyl chloride 
• 106-48-9 4-chloro-phenol 
• 6669-13-2 t-butyl phenyl ether 
• 106-39-8 bromochlorobenzene 
• 865-47-4 potassium tert-butylate 
• 927-83-3 di-t-butyldiazene 
• 115-11-7 isobutene 

Downstream Products

• 170632-59-4 bis(4-tert-butoxyphenyl)-sulfoxide 
• 1070716-48-1 2-(4-tert-butoxyphenyl)-3-methylbutanal 
• 1158985-06-8 N-phenylsulfonyl-2-(4-tert-butoxyphenyl)indole 
• 1158984-98-5 2-(4-tert-butoxyphenyl)furan 
• 808142-44-1 2-(4-tert-butoxyphenyl)thiophene 
• 95418-58-9 4-tert-butoxystyrene 
• 1158985-08-0 1-tert-butoxy-4-cyclopropylbenzene 
• 1158985-01-3 5'-(4-tert-butoxyphenyl)-4-methyl-2,2'-bithiophene 
• 1158985-03-5 N-(tert-butoxycarbonyl)-2-(4-tert-butoxyphenyl)pyrrole 
• 1158985-00-2 2-(4-(tert-butoxy)phenyl)benzofuran 
• 1374997-11-1 2-(4-(tertbutoxy)phenyl)-5-methylpyridine 
• 1374997-12-2 2-(4-(tertbutoxy)phenyl)-4-methylpyridine 
• 1374997-14-4 2-(4-(tertbutoxy)phenyl)-6-trifluoromethylpyridine 
• 1374997-15-5 2-(4-(tertbutoxy)phenyl)-4-trifluoromethylpyridine 

Relevant articles and documents

Preparation method of p-(2-methoxyl)ethyl phenol

The invention discloses a preparation method of p-(2-methoxyl) ethyl phenol. According to the preparation method, p-chlorophenol is taken as the raw material, after etherification reactions, p-chlorophenol with a protected phenolic hydroxyl group is obtained, and after Grignard reactions, chlorination reactions, and methoxyl substitution reactions, p-(2-methoxyl)ethyl phenol is generated. The provided preparation method has the advantages of easily available raw materials, mild reaction conditions, high safety coefficient, strong operability, simple technology, easy industrialization, high product purity, and stable quality. The prepared p-(2-methoxyl)ethyl phenol totally meets the using requirements of medical intermediates.

Development of a Triazine-Based tert-Butylating Reagent, TriAT-tBu

A new tert-butylating reagent, 2,4,6-tris(tert-butoxy)-1,3,5-triazine (TriAT-tBu) has been developed for the acid-catalyzed tert-butylation of alcohols and carboxylic acids. The reaction of various alcohols and carboxylic acids with TriAT-tBu in the presence of a catalytic amount of an acid provided the corresponding tert-butyl ethers and esters in good to high yields. TriAT-tBu is an air-stable solid synthesized in good yield from inexpensive starting materials, namely, cyanuric chloride, tBuOH, and sodium hydride.

Protection of phenols as t-butyl ethers under mild conditions

Zinc mediated selective O-y-butylation of phenols has been carried out in good to excellent yields under mild conditions. No trace of C-t-butylation was observed.