1-(tert-Butoxy)-4-chlorobenzene

Base Information

• Chemical Name: 1-(tert-Butoxy)-4-chlorobenzene
• CAS No.: 18995-35-2
• Molecular Formula: C10H13ClO
• Molecular Weight: 184.666
• Hs Code.: 2909309090
• DSSTox Substance ID: DTXSID20172430
• Nikkaji Number: J672.946K
• Wikidata: Q72510553
• Mol file: 18995-35-2.mol

Synonyms:1-tert-butoxy-4-chlorobenzene

Chemical Property of 1-(tert-Butoxy)-4-chlorobenzene

Chemical Property:

• Appearance/Colour: Colorless transparent liquid
• Vapor Pressure: 0.0974mmHg at 25°C
• Melting Point: 45.5-46.5°C
• Refractive Index: 1.502
• Boiling Point: 230.9 °C at 760 mmHg
• Flash Point: 98.4 °C
• PSA: 9.23000
• Density: 1.055 g/cm³
• LogP: 3.51730
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 184.0654927
• Heavy Atom Count: 12
• Complexity: 131

Purity/Quality:

99% ^*data from raw suppliers

1-tert-Butoxy-4-chlorobenzene ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi,N,Xn,F
• Hazard Codes: Xi,N,Xn,F

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)OC1=CC=C(C=C1)Cl
• Uses: 1-tert-Butoxy-4-chlorobenzene is used in silico prediction of drug-induced myelotoxicity by using Naive Bayes method, reagent for the preparation of p-tert-butoxystyrene as intermediate for drug, agrochemicals and monomers.

Technology Process of 1-(tert-Butoxy)-4-chlorobenzene

There total 7 articles about 1-(tert-Butoxy)-4-chlorobenzene 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%

t-butyl phenyl ether (6669-13-2) → 4-tert-butoxychlorobenzene (18995-35-2)

Guidance literature:

With aluminum oxide; sodium chlorite; (salen)Mn(III); In dichloromethane; at 25 ℃; for 0.5h;

DOI:10.1139/v97-625

Reference yield: 93.0%

tertiary butyl chloride (507-20-0) + 4-chloro-phenol (106-48-9,82344-39-6) → 4-tert-butoxychlorobenzene (18995-35-2)

Guidance literature:

With zinc; at 25 ℃; for 1h;

Reference yield: 90.0%

4-chloro-phenol (106-48-9,82344-39-6) + isobutene (115-11-7,15220-85-6) → 4-tert-butoxychlorobenzene (18995-35-2)

Guidance literature:

With sulfuric acid; In toluene; at -10 - 0 ℃; for 16h;

upstream raw materials:

tertiary butyl chloride

4-chloro-phenol

t-butyl phenyl ether

bromochlorobenzene

Downstream raw materials:

4-(2-chloroethyl)phenol

4-(2-methoxyethyl)phenol

4-chloro-phenol

t-butyl phenyl ether

Refernces

• 1、 Yamada, Kohei,Hayakawa, Naoko,Fujita, Hikaru,Kitamura, Masanori,Kunishima, Munetaka. "Development of a Triazine-Based tert-Butylating Reagent, TriAT-tBu". . p. 4093 - 4098. Retrieved 2016/08/24.
• 2、 Li, Ming,Hua, Ruimao. "Gold(I)-catalyzed direct C-H arylation of pyrazine and pyridine with aryl bromides". body text. p. 1478 - 1481. Retrieved 2009/06/08.