2,4,6-Tri-t-butyl-1-iodobenzene

Base Information

• Chemical Name: 2,4,6-Tri-t-butyl-1-iodobenzene
• CAS No.: 31039-82-4
• Molecular Formula: C18H29I
• Molecular Weight: 372.333
• DSSTox Substance ID: DTXSID80185001
• Wikidata: Q83055950
• Mol file: 31039-82-4.mol

Synonyms:2,4,6-Tri-t-butyl-1-iodobenzene;31039-82-4;SCHEMBL22560742;DTXSID80185001;iodo-2,4,6-tri(t-butyl)benzene;Iodobenzene, 2,4,6-tri-tert-butyl-;1,3,5-Tri-tert-butyl-2-iodo-benzene

Chemical Property of 2,4,6-Tri-t-butyl-1-iodobenzene

Chemical Property:

• Vapor Pressure: 0.000962mmHg at 25°C
• Boiling Point: 312.6°C at 760 mmHg
• Flash Point: 140.9°C
• PSA: 0.00000
• Density: 1.195g/cm³
• LogP: 6.18370
• XLogP3: 7.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 3
• Exact Mass: 372.13140
• Heavy Atom Count: 19
• Complexity: 273

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2,4,6-Tri-t-butyl-1-iodobenzene

There total 3 articles about 2,4,6-Tri-t-butyl-1-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: 78.0%

(2,4,6-tri-tert-butylphenyl)magnesium bromide (89738-84-1) + 2-fluoro-1,4-dimethoxybenzene (82830-49-7) → 2-iodo-1,3,5-tri-tert-butylbenzene (31039-82-4) + 2-iodo-2',4',6'-tri-tert-butyl-3,6-dimethoxybiphenyl (1370738-25-2)

Guidance literature:

2-fluoro-1,4-dimethoxybenzene; With n-butyllithium; In tetrahydrofuran; at -78 ℃; for 1.66h; Inert atmosphere; Reflux;

(2,4,6-tri-tert-butylphenyl)magnesium bromide; In tetrahydrofuran; at -78 - 20 ℃; for 13.5h; Further stages; Inert atmosphere;

DOI:10.1021/ol202955h

Reference yield: 39.0%

1-bromo-2,4,6-tri-tert-butylbenzene (3975-77-7) → 2-iodo-1,3,5-tri-tert-butylbenzene (31039-82-4)

Guidance literature:

1-bromo-2,4,6-tri-tert-butylbenzene; With n-butyllithium; In diethyl ether; hexane; for 1h; Inert atmosphere; Reflux;

With iodine; In diethyl ether; hexane; at 0 - 20 ℃; Inert atmosphere;

DOI:10.1021/ol800134g

Reference yield:

1,3,5-Tri-tert-butylbenzene (1460-02-2) → 2-iodo-1,3,5-tri-tert-butylbenzene (31039-82-4)

Guidance literature:

Multi-step reaction with 2 steps

1: AcOH, AgNO₃, aq. HNO₃, Br₂

2: (i) nBuLi, (ii) I₂

With bromine; nitric acid; silver nitrate; acetic acid;

DOI:10.1021/ja00725a021

upstream raw materials:

1-bromo-2,4,6-tri-tert-butylbenzene

1,3,5-Tri-tert-butylbenzene

(2,4,6-tri-tert-butylphenyl)magnesium bromide

2-fluoro-1,4-dimethoxybenzene

Downstream raw materials:

C₃₀H₄₀IO₅P

2,4,6-tri-tert-butyl(diacetoxyiodo)benzene

1,3,5-Tri-tert-butylbenzene

1-deutero-2,4,6-tri-tert-butylbenzene