1-(1-Chloroethyl)-4-isobutylbenzene

Base Information

• Chemical Name: 1-(1-Chloroethyl)-4-isobutylbenzene
• CAS No.: 62049-65-4
• Molecular Formula: C12H17 Cl
• Molecular Weight: 196.72
• Hs Code.: 2903999090
• European Community (EC) Number: 263-391-9
• DSSTox Substance ID: DTXSID80977600
• Nikkaji Number: J306.974E
• Mol file: 62049-65-4.mol

Synonyms:62049-65-4;1-(1-Chloroethyl)-4-isobutylbenzene;1-(1-chloroethyl)-4-(2-methylpropyl)benzene;EINECS 263-391-9;1-(4-isobutylphenyl)ethyl chloride;Benzene, 1-(1-chloroethyl)-4-(2-methylpropyl)-;SCHEMBL2406237;DTXSID80977600;SPBVCQUMYJRBMD-UHFFFAOYSA-N;1-(4'-isobutylphenyl)ethyl chloride;1-chloro-1-(4-isobutylphenyl)ethane

Chemical Property of 1-(1-Chloroethyl)-4-isobutylbenzene

Chemical Property:

• Vapor Pressure: 0.0202mmHg at 25°C
• Melting Point: 59-60 °C
• Boiling Point: 260.1°C at 760 mmHg
• Flash Point: 103.6°C
• PSA: 0.00000
• Density: 0.98g/cm³
• LogP: 4.18490
• XLogP3: 4.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 3
• Exact Mass: 196.1018782
• Heavy Atom Count: 13
• Complexity: 134

Purity/Quality:

98%Min ^*data from raw suppliers

1-(1-CHLOROETHYL)-4-ISOBUTYLBENZENE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)CC1=CC=C(C=C1)C(C)Cl

Technology Process of 1-(1-Chloroethyl)-4-isobutylbenzene

There total 8 articles about 1-(1-Chloroethyl)-4-isobutylbenzene 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: 98.0%

1-(4-isobutylphenyl)ethanol (40150-92-3) → S-(-)-1-(-)-[4-isobutylphenyl]-chloroethane (62049-65-4)

Guidance literature:

With thionyl chloride; In dichloromethane; at 0 - 20 ℃; Inert atmosphere;

DOI:10.1021/acsmedchemlett.7b00212

Reference yield: 90.0%

l-(4-isobutylphenyl)ethanesulfonic acid (608119-17-1) → S-(-)-1-(-)-[4-isobutylphenyl]-chloroethane (62049-65-4)

Guidance literature:

With thionyl chloride; for 1h; Heating;

DOI:10.1021/jo034770f

Reference yield: 80.0%

l-(4-isobutylphenyl)ethanesulfonic acid (608119-17-1) → p-isobutylstyrene (63444-56-4) + S-(-)-1-(-)-[4-isobutylphenyl]-chloroethane (62049-65-4) + E-2-(4-isobutylphenyl)ethenesulfonamide + 2-(4-isobutylphenyl)-2-chloro-1-ethanesulfonamide

Guidance literature:

l-(4-isobutylphenyl)ethanesulfonic acid; With thionyl chloride; for 12h; Heating;

With ammonia; In tetrahydrofuran; methanol; at 0 - 20 ℃; for 1h;

DOI:10.1021/jo034770f

upstream raw materials:

1-(4-isobutylphenyl)ethanol

l-(4-isobutylphenyl)ethanesulfonic acid

1-phenyl-2-methylpropane

acetaldehyde

Downstream raw materials:

ibuprofen

2-(4-isobutylphenyl)propanenitrile

1-(4-isobutylphenyl)ethanol

1-(1-isopropoxyethyl)-4-isobutylbenzene

Refernces

• 1、 Lassalas, Pierrik,Oukoloff, Killian,Makani, Vishruti,James, Michael,Tran, Van,Yao, Yuemang,Huang, Longchuan,Vijayendran, Krishna,Monti, Ludovica,Trojanowski, John Q.,Lee, Virginia M.-Y.,Kozlowski, Marisa C.,Smith, Amos B.,Brunden, Kurt R.,Ballatore, Carlo. "Evaluation of Oxetan-3-ol, Thietan-3-ol, and Derivatives Thereof as Bioisosteres of the Carboxylic Acid Functional Group". supporting information. p. 864 - 868. Retrieved 2017/08/16.
• 2、 Aramini, Andrea,Cesta, Maria C.,Coniglio, Silvia,Bijani, Christian,Colagioia, Sandro,D'Elia, Valerio,Allegretti, Marcello. "Synthesis of E-aryl ethenesulfonamides: A simple one-pot, two-step procedure from 1-hydroxy-1-arylalkanes". . p. 7911 - 7914. Retrieved 2007/10/03.