1-Bromo-4-isobutylbenzene

Base Information

• Chemical Name: 1-Bromo-4-isobutylbenzene
• CAS No.: 2051-99-2
• Molecular Formula: C10H13Br
• Molecular Weight: 213.117
• Hs Code.: 2903999090
• DSSTox Substance ID: DTXSID70396427
• Nikkaji Number: J94.965E
• Wikidata: Q72445808
• Mol file: 2051-99-2.mol

Synonyms:1-Bromo-4-isobutylbenzene;2051-99-2;1-bromo-4-(2-methylpropyl)benzene;Benzene, 1-bromo-4-(2-methylpropyl)-;p-bromoisobutylbenzene;4-isobutylbromobenzene;1-bromo-4-isobutyl-benzene;4-bromo-isobutylbenzene;para-bromoiso-butylbenzene;1-Brom-4-isobutyl-benzol;SCHEMBL1437577;DTXSID70396427;BVBHVVRVSMBCPW-UHFFFAOYSA-N;CAA05199;MFCD03425886;AKOS000202593;PS-7975;AC-28668;CS-0028773;FT-0634009;EN300-218643;A814641

Chemical Property of 1-Bromo-4-isobutylbenzene

Chemical Property:

• Vapor Pressure: 0.0706mmHg at 25°C
• Melting Point: -49.68 °C
• Refractive Index: 1.525
• Boiling Point: 236.986 °C at 760 mmHg
• Flash Point: 96.587 °C
• PSA: 0.00000
• Density: 1.24 g/cm³
• LogP: 3.64760
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 4.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 2
• Exact Mass: 212.02006
• Heavy Atom Count: 11
• Complexity: 101

Purity/Quality:

99% ^*data from raw suppliers

1-Bromo-4-isobutylbenzene ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 1-Bromo-4-isobutylbenzene

There total 13 articles about 1-Bromo-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: 63.0%

2-iodo-propane (75-30-9) + hydrazone of p-bromobenzaldehyde (57477-93-7) → 1-bromo-4-isobutylbenzene (2051-99-2)

Guidance literature:

With tetrakis(pyridine)nickel dichloride; potassium tert-butylate; triphenylphosphine; In 1,4-dioxane; at 60 ℃; for 24h; Schlenk technique; Inert atmosphere;

DOI:10.1021/acs.joc.9b00649

Reference yield:

triisobutylindium (6731-23-3) + (4-bromophenyl)zinc(II) chloride (130447-21-1) → 4-(4-bromophenyl)bromobenzene (92-86-4) + 1-bromo-4-isobutylbenzene (2051-99-2)

Guidance literature:

With palladium chloride*2MeCN; Desyl chloride; bis[2-(diphenylphosphino)phenyl] ether; In tetrahydrofuran; at 20 ℃; for 5h; chemoselective reaction;

DOI:10.1002/adsc.200800703

Reference yield:

4'-bromoisobutyrophenone (49660-93-7) → 1-bromo-4-isobutylbenzene (2051-99-2)

Guidance literature:

With hydrazine hydrate; potassium hydroxide; In diethylene glycol; at 80 - 120 ℃; for 3h;

upstream raw materials:

1-phenyl-2-methylpropane

2-methyl-3-(4-bromophenyl)-propene

4-Bromo-α-(1-methylethyl)benzenemethanol

1-bromo-4-(2-methyl-1-propenyl)benzene

Downstream raw materials:

p-isobutylstyrene

1-iso-butyl-4-isopropylbenzene

[4-(2-methylpropyl)phenyl]magnesium bromide

(S)-ibuprofen

Refernces

• 1、 Zhu, Dianhu,Lv, Leiyang,Qiu, Zihang,Li, Chao-Jun. "Nickel-catalyzed cross-coupling of umpolung carbonyls and alkyl halides". . . Retrieved 2019/05/22.
• 2、 Arunkumar, MacHarla,Rohitha, Chozhiyath Nappunni,Kulkarni, Shivanand Janardhan,Narender, Nama. "Bromination of aromatic compounds using ammonium bromide and oxone". experimental part. p. 1629 - 1632. Retrieved 2010/06/20.