1-tert-Butyl-4-chlorobenzene

Base Information

• Chemical Name: 1-tert-Butyl-4-chlorobenzene
• CAS No.: 3972-56-3
• Molecular Formula: C10H13Cl
• Molecular Weight: 168.666
• Hs Code.: 2903999090
• European Community (EC) Number: 223-598-7
• DSSTox Substance ID: DTXSID3063251
• Nikkaji Number: J217.802H
• Wikidata: Q72518685
• Mol file: 3972-56-3.mol

Synonyms:3972-56-3;1-tert-Butyl-4-chlorobenzene;1-Chloro-4-(1,1-dimethylethyl)benzene;1-(tert-butyl)-4-chlorobenzene;4-tert-Butyl-1-chlorobenzene;4-tert-Butylchlorobenzene;Benzene, 1-chloro-4-(1,1-dimethylethyl)-;4-Chloro-tert-butylbenzene;1-tert-butyl-4-chloro-benzene;EINECS 223-598-7;4-tertbutylchlorobenzene;p-tert-Butylchlorobenzene;p-Chloro-tert-butylbenzene;4-tert-Butyl-chlorobenzene;1-chloro-4-t-butylbenzene;4-tert-Butylphenyl chloride;4-tert-butyl chloro benzene;1-chloro-4-tert-butylbenzene;p-Tert-Butyl-L-Chlorobenzene;SCHEMBL197202;DTXSID3063251;Benzene, 1-tert-butyl-4-chloro-;MFCD00236378;AKOS006346469;CS-W017733;1-Chloro-4-(1,1-dimethyl ethyl)benzene;AS-13525;B2896;FT-0635086;EN300-7219629;A824710;J-504512;3-METHANESULFONYLOXYMETHYL-PYRROLIDINE-1-CARBOXYLICACIDTERTBUTYLESTER

Chemical Property of 1-tert-Butyl-4-chlorobenzene

Chemical Property:

• Appearance/Colour: Colorless Clear Liquid
• Vapor Pressure: 0.271mmHg at 25°C
• Melting Point: 36°C (estimate)
• Refractive Index: 1.501
• Boiling Point: 211 °C at 760 mmHg
• Flash Point: 85 °C
• PSA: 0.00000
• Density: 1.003 g/cm³
• LogP: 3.63750
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 4.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 168.0705781
• Heavy Atom Count: 11
• Complexity: 115

Purity/Quality:

99% ^*data from raw suppliers

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

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)C1=CC=C(C=C1)Cl

Technology Process of 1-tert-Butyl-4-chlorobenzene

There total 45 articles about 1-tert-Butyl-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: 100.0%

(5-tert-butyl-2-chlorophenyl)trimethylsilane → 4-(tert-butyl)chlorobenzene (3972-56-3)

Guidance literature:

With tetrabutyl ammonium fluoride; In tetrahydrofuran; at 25 ℃; for 24h;

DOI:10.1002/ejoc.200500553

Reference yield: 97.0%

trimethylaluminum (75-24-1) + 4-chlorobenzotrifluoride (98-56-6) → 4-(tert-butyl)chlorobenzene (3972-56-3)

Guidance literature:

In hexane; 1,2-dichloro-ethane; at 25 - 50 ℃; Inert atmosphere;

DOI:10.1039/b915620h

Reference yield: 95.0%

p-tert-butyl benzoyl chloride (1710-98-1) → 4-(tert-butyl)chlorobenzene (3972-56-3)

Guidance literature:

With dichloromethane extract derived from 6percent aqueous hypochlorite/tetra-n-butylammonium bisulfate solution with pH value to 8-9; In dichloromethane; at 20 ℃;

DOI:10.1055/s-0030-1261178

upstream raw materials:

para-tert-butylphenol

tertiary butyl chloride

chlorobenzene

2-methyl-propan-1-ol

Downstream raw materials:

4-(1,1-dimethylethyl)benzoic acid

3-methyl-3-(4′-chlorophenyl)butanoic acid

3-(4-chlorophenyl)-3-methylbutyraldehyde

1-(tert-butyl)-4-methoxybenzene

Refernces

• 1、 Wu, Zhenghan,Si, Tengda,Xu, Guangqing,Xu, Bin,Tang, Wenjun. "Ligand-free nickel-catalyzed Kumada couplings of aryl bromides with tert-butyl Grignard reagents". supporting information. p. 597 - 600. Retrieved 2019/01/05.
• 2、 -. "Benzo polyaza and phosphole oxygen ligand and complex containing same, preparation method and application". Paragraph 0152; 0153; 0154; 0155; 0156. . Retrieved 2019/01/16.