1-(Tert-butyl)-4-iodobenzene

Base Information

• Chemical Name: 1-(Tert-butyl)-4-iodobenzene
• CAS No.: 35779-04-5
• Molecular Formula: C10H13I
• Molecular Weight: 260.118
• Hs Code.: 29039990
• DSSTox Substance ID: DTXSID20189306
• Nikkaji Number: J323.584J
• Mol file: 35779-04-5.mol

Synonyms:35779-04-5;1-(tert-butyl)-4-iodobenzene;1-tert-butyl-4-iodobenzene;4-tert-Butyliodobenzene;4-t-Butyliodobenzene;1-iodo-4-tert-butylbenzene;4-Iodo-1-Tert-butylbenzene;benzene, 1-(1,1-dimethylethyl)-4-iodo-;MFCD00052339;2-(4'-iodophenyl)-2-methylpropane;4-t-butyl-iodobenzene;p-iodo-tert-butylbenzene;4-tert.-butyl-iodo-benzene;SCHEMBL30157;1-tert-Butyl-4-iodo-benzene;4-tert-Butyliodobenzene, 98%;DTXSID20189306;Benzene, (1,1-dimethylethyl)iodo-;AKOS009157210;CS-W014070;PS-7370;AMY202100075;SY019191;B3624;FT-0619511;A20778;EN300-646042

Chemical Property of 1-(Tert-butyl)-4-iodobenzene

Chemical Property:

• Appearance/Colour: Clear orange to red liquid
• Vapor Pressure: 0.0469mmHg at 25°C
• Melting Point: 78°C (estimate)
• Refractive Index: n20/D 1.57(lit.)
• Boiling Point: 242.7 °C at 760 mmHg
• Flash Point: 106 °C
• PSA: 0.00000
• Density: 1.46 g/mL at 25 °C(lit.)
• LogP: 3.58870
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
• Sensitive.: Light Sensitive
• XLogP3: 5.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 260.00620
• Heavy Atom Count: 11
• Complexity: 115

Purity/Quality:

99% ^*data from raw suppliers

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

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 1-(Tert-butyl)-4-iodobenzene

There total 45 articles about 1-(Tert-butyl)-4-iodobenzene 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: 99.0%

tert-butylbenzene (253185-03-4,253185-04-5) → 1-tert-butyl-4-iodobenzene (35779-04-5)

Guidance literature:

With iodine; silver trifluoromethanesulfonate; In 1,2-dichloro-ethane; at 20 ℃; for 0.5h;

DOI:10.1039/d0sc00085j

Reference yield: 97.0%

tetralin (119-64-2) → 1-tert-butyl-4-iodobenzene (35779-04-5) + 3,4-dihydronaphthalene-1(2H)-one (529-34-0)

Guidance literature:

With 4-^tButyl iodoxybenzene; In chlorobenzene; at 130 - 140 ℃; for 6h;

DOI:10.1016/S0040-4039(00)94995-5

Reference yield: 96.0%

1-bromo-4-tert-butylbenzene (3972-65-4) → 1-tert-butyl-4-iodobenzene (35779-04-5)

Guidance literature:

With copper(l) iodide; (R,R)-N,N'-dimethyl-1,2-diaminocyclohexane; sodium iodide; In 1,4-dioxane; dichloromethane; at 180 ℃; for 0.5h; under 9050.33 Torr; Reagent/catalyst; Temperature; Flow reactor; Inert atmosphere;

DOI:10.1002/anie.201409595

upstream raw materials:

4-tert-Butylaniline

iodobenzene

isobutyryl chloride

tert-butylbenzene

Downstream raw materials:

Phenyl--chlorphosphin

1-(4-tert-butylphenyl)-2-phenylethane

tert-butylbenzene

4-(1,1-dimethylethyl)benzoic acid

Refernces

• 1、 Arndtsen, Bruce A.,Kinney, R. Garrison,Levesque, Taleah M.. "A palladium-catalyzed C-H functionalization route to ketones: Via the oxidative coupling of arenes with carbon monoxide". . p. 3104 - 3109. Retrieved 2020/03/27.
• 2、 Klein, Philippe,Lechner, Vivien Denise,Schimmel, Tanja,Hintermann, Lukas. "Generation of Organozinc Reagents by Nickel Diazadiene Complex Catalyzed Zinc Insertion into Aryl Sulfonates". . p. 176 - 180. Retrieved 2019/12/11.