5-Tert-butyl-2-iodo-1,3-dimethylbenzene

Base Information

• Chemical Name: 5-Tert-butyl-2-iodo-1,3-dimethylbenzene
• CAS No.: 5122-20-3
• Molecular Formula: C12H17I
• Molecular Weight: 288.171
• Hs Code.: 2903998090
• DSSTox Substance ID: DTXSID30372348
• Nikkaji Number: J1.787.924C
• Wikidata: Q72503450
• Mol file: 5122-20-3.mol

Synonyms:5122-20-3;5-tert-butyl-2-iodo-1,3-dimethylbenzene;5-(TERT-BUTYL)-2-IODO-1,3-DIMETHYLBENZENE;4-tert-Butyl-2,6-dimethyliodobenzene;Maybridge4_003980;SCHEMBL1517227;DTXSID30372348;HMS1532E20;MFCD00052173;AKOS025116814;IDI1_032802;AS-65247;BP-11271;CS-0207365;FT-0635548;5-(tert-Butyl)-2-iodo-1,3-dimethylbenzene 5122-20-3

Chemical Property of 5-Tert-butyl-2-iodo-1,3-dimethylbenzene

Chemical Property:

• Vapor Pressure: 0.00998mmHg at 25°C
• Melting Point: 54-57 °C
• Refractive Index: 1.55
• Boiling Point: 272.7 °C at 760 mmHg
• Flash Point: 121.2 °C
• PSA: 0.00000
• Density: 1.367 g/cm³
• LogP: 4.20550
• Sensitive.: Light Sensitive
• XLogP3: 5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 288.03750
• Heavy Atom Count: 13
• Complexity: 157

Purity/Quality:

99%, ^*data from raw suppliers

5-tert-Butyl-2-iodo-1,3-dimethylbenzene ^*data from reagent suppliers

Safty Information:

• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=CC(=C1I)C)C(C)(C)C

Technology Process of 5-Tert-butyl-2-iodo-1,3-dimethylbenzene

There total 3 articles about 5-Tert-butyl-2-iodo-1,3-dimethylbenzene 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: 88.0%

5-tert-Butyl-m-xylene (98-19-1) → 5-(tert-butyl)-2-iodo-1,3-dimethylbenzene (5122-20-3)

Guidance literature:

With iodine; 1-(chloromethyl)-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane; In acetonitrile; at 55 - 65 ℃; for 1.5h;

DOI:10.1055/s-2002-33339

Reference yield:

C23H26F3IO7S → 5-(tert-butyl)-2-iodo-1,3-dimethylbenzene (5122-20-3)

Guidance literature:

With sodium iodide; In acetonitrile; at 120 ℃; for 1h; Schlenk technique; Inert atmosphere;

DOI:10.1002/chem.201500151

Reference yield:

(4-tert-butyl-2,6-dimethylphenyl)-(4’-nitrophenyl)iodonium triflate → 5-(tert-butyl)-2-iodo-1,3-dimethylbenzene (5122-20-3)

Guidance literature:

With sodium iodide; In [D₃]acetonitrile; at 80 ℃; for 1h; Inert atmosphere;

DOI:10.1002/chem.201500151

upstream raw materials:

5-tert-Butyl-m-xylene

Downstream raw materials:

N-(phenylmethyl)acetamide

5-tert-butyl-1,3-dimethyl-2-(1-p-tolylvinyl)benzene

ethyl 4-tert-butyl-2,6-dimethylphenylphosphonamide

1-phenyl-2-(4'-tert-butyl-2',6'-dimethylbiphenyl-4-yl)acetylene

Refernces

• 1、 Hu, Bao,Miller, William H.,Neumann, Kiel D.,Linstad, Ethan J.,DiMagno, Stephen G.. "An alternative to the Sandmeyer approach to aryl iodides". . p. 6394 - 6398. Retrieved 2015/04/22.