1-Bromo-2-(tert-Butyl)benzene

Base Information

• Chemical Name: 1-Bromo-2-(tert-Butyl)benzene
• CAS No.: 7073-99-6
• Molecular Formula: C10H13Br
• Molecular Weight: 213.117
• Hs Code.: 2903999090
• DSSTox Substance ID: DTXSID60474768
• Nikkaji Number: J1.510.272A
• Mol file: 7073-99-6.mol

Synonyms:1-Bromo-2-(tert-Butyl)benzene;7073-99-6;1-Bromo-2-tert-butylbenzene;1-TERT-BUTYL-2-BROMOBENZENE;t-butyl bromobenzene;2-tert-butylbromobenzene;o-Brom-tert.-butylbenzol;SCHEMBL292047;1-bromo-2-tert-butyl-benzene;DTXSID60474768;DSMRKVAAKZIVQL-UHFFFAOYSA-N;MFCD00234660;AKOS022188289;DS-8898;CS-0154891;C76258;A866549

Chemical Property of 1-Bromo-2-(tert-Butyl)benzene

Chemical Property:

• Boiling Point: 96-98 °C(Press: 12 Torr)
• PSA: 0.00000
• Density: 1.236±0.06 g/cm3(Predicted)
• LogP: 3.74660
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
• XLogP3: 4.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 212.02006
• Heavy Atom Count: 11
• Complexity: 123

Purity/Quality:

99% ^*data from raw suppliers

1-Bromo-2-(tert-butyl)benzene 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)C1=CC=CC=C1Br

Technology Process of 1-Bromo-2-(tert-Butyl)benzene

There total 17 articles about 1-Bromo-2-(tert-Butyl)benzene 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: 70.0%

2-(2-(tert-butyl)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane → 2-tert-butylbromobenzene (7073-99-6)

Guidance literature:

With copper(ll) bromide; In methanol; at 80 ℃; for 24h;

DOI:10.1021/jm5010682

Reference yield: 42.0%

2-(1,1-dimethylethyl)-benzenamine (6310-21-0) → 2-tert-butylbromobenzene (7073-99-6)

Guidance literature:

With hydrogen bromide; sodium nitrite; In diethyl ether; at -56 ℃; for 1h;

DOI:10.1002/anie.201706418

Reference yield:

bromobenzene (108-86-1,52753-63-6) + t-butyl bromide (507-19-7) → 1-bromo-4-tert-butylbenzene (3972-65-4) + 2-tert-butylbromobenzene (7073-99-6)

Guidance literature:

With o-tetrachloroquinone; C₁₆H₂₁IMoO₃; In 1,2-dichloro-ethane; at 80 ℃; for 12h; Overall yield = 25.1 %; regioselective reaction; Inert atmosphere; Schlenk technique; Green chemistry;

DOI:10.1007/s11243-015-0014-3

upstream raw materials:

tert-butylbenzene

3-bromo-4-(tert-butyl)aniline

3-bromo-4-tert-butyl-aniline; hydrochloride

2-bromo-1-tert-butyl-4-nitrobenzene

Downstream raw materials:

2,2'-Di-tert.-butyl-benzophenon

2-tert-butylthiophenol

1-(2-tert-butylphenyl)ethan-1-one

1-tert.-Butyl-2-allyl-benzol

Refernces

• 1、 Li, Gen,Nykaza, Trevor V.,Cooper, Julian C.,Ramirez, Antonio,Luzung, Michael R.,Radosevich, Alexander T.. "An Improved PIII/PV=O-Catalyzed Reductive C-N Coupling of Nitroaromatics and Boronic Acids by Mechanistic Differentiation of Rate- And Product-Determining Steps". supporting information. p. 6786 - 6799. Retrieved 2020/04/30.
• 2、 Wu, Zhuo,Ma, Ding,Zhou, Bo,Ji, Xiaoming,Ma, Xiaotian,Wang, Xiaoling,Zhang, Yanghui. "Palladium-Catalyzed Alkylation with Alkyl Halides by C(sp3)?H Activation". supporting information. p. 12288 - 12291. Retrieved 2017/09/06.