1-Chloro-2-ethylbenzene

Base Information

• Chemical Name: 1-Chloro-2-ethylbenzene
• CAS No.: 89-96-3
• Molecular Formula: C8H9Cl
• Molecular Weight: 140.612
• Hs Code.: 2903999090
• European Community (EC) Number: 674-034-5
• NSC Number: 72739
• DSSTox Substance ID: DTXSID40237474
• Nikkaji Number: J31.766G
• Wikidata: Q83119649
• Mol file: 89-96-3.mol

Synonyms:1-CHLORO-2-ETHYLBENZENE;89-96-3;Benzene, 1-chloro-2-ethyl-;O-CHLOROETHYLBENZENE;2-Ethylchlorobenzene;2-chloro(ethylbenzene);AI3-15621;o-Ethylchlorobenzene;2-Chloro-1-ethylbenzene;1-chloro-2-ethyl-benzene;SCHEMBL91282;DTXSID40237474;CVGAWKYSRYXQOI-UHFFFAOYSA-N;NSC72739;MFCD00060271;NSC 72739;NSC-72739;AKOS006343933;CS-0296709;FT-0631429;EN300-329566;A843388

Chemical Property of 1-Chloro-2-ethylbenzene

Chemical Property:

• Melting Point: -82.7°C
• Refractive Index: 1.5218
• Boiling Point: 178.4 °C at 760 mmHg
• Flash Point: 60 °C
• PSA: 0.00000
• Density: 1.047 g/cm³
• LogP: 2.90240
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 140.0392780
• Heavy Atom Count: 9
• Complexity: 80.6

Purity/Quality:

98%min ^*data from raw suppliers

1-Chloro-2-ethylbenzene ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC1=CC=CC=C1Cl

Technology Process of 1-Chloro-2-ethylbenzene

There total 26 articles about 1-Chloro-2-ethylbenzene 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: 78.0%

2-chlorostyrene (2039-87-4,107830-52-4,26125-41-7) + aniline (62-53-3) → 1-(2-chlorophenyl)ethanone (2142-68-9) + 1-chloro-2-ethylbenzene (89-96-3) + 2-chloro-β-methyl-N-phenyl-benzene ethanamine (1572529-59-9) + N-(2-(2-chlorophenyl)propyl)aniline (103391-83-9)

Guidance literature:

With propan-1-ol; carbon monoxide; hydrogen; cetyltrimethylammonim bromide; In water; at 60 ℃; regioselective reaction; Inert atmosphere;

DOI:10.1021/jo402632s

Reference yield: 74.0%

2-chlorostyrene (2039-87-4,107830-52-4,26125-41-7) → ethylbenzene (100-41-4,27536-89-6) + 1-chloro-2-ethylbenzene (89-96-3)

Guidance literature:

With iron(III) chloride; lithium aluminium tetrahydride; hydrogen; In tetrahydrofuran; at 18 ℃; for 6h; under 750.075 Torr; Inert atmosphere; Sealed tube;

DOI:10.1039/c4gc02368d

Reference yield: 66.0%

ethylbenzene (100-41-4,27536-89-6) → 4-chloro(ethylbenzene) (622-98-0) + 1-chloro-2-ethylbenzene (89-96-3) + 2,4-dichloro-1-ethylbenzene (54484-62-7)

Guidance literature:

With oxone; potassium chloride; In acetonitrile; at 20 ℃; for 24h;

DOI:10.1081/SCC-120002013

upstream raw materials:

ethylbenzene

chlorobenzene

4-chloro(ethylbenzene)

ortho-ethylaniline

Downstream raw materials:

ortho-diethylbenzene

4-Ethylphenol

o-Hydroxyethylbenzene

3-ethylphenol

Refernces

• 1、 Geng, Jiao,Hu, Xingbang,Liu, Qiang,Wu, Youting,Yang, Liu,Yao, Chenfei. "Controlling the Lewis Acidity and Polymerizing Effectively Prevent Frustrated Lewis Pairs from Deactivation in the Hydrogenation of Terminal Alkynes". . p. 3685 - 3690. Retrieved 2021/05/31.
• 2、 Rahaman, S. M. Wahidur,Pandey, Dilip K.,Rivada-Wheelaghan, Orestes,Dubey, Abhishek,Fayzullin, Robert R.,Khusnutdinova, Julia R.. "Hydrogenation of Alkenes Catalyzed by a Non-pincer Mn Complex". . p. 5912 - 5918. Retrieved 2020/10/30.