Pentamethyliodobenzene

Base Information

• Chemical Name: Pentamethyliodobenzene
• CAS No.: 3853-91-6
• Molecular Formula: C11H15 I
• Molecular Weight: 274.145
• Hs Code.: 2903999090
• European Community (EC) Number: 223-360-2
• DSSTox Substance ID: DTXSID40191860
• Nikkaji Number: J208.888F
• Wikidata: Q83064449
• Mol file: 3853-91-6.mol

Synonyms:Pentamethyliodobenzene;3853-91-6;1-iodo-2,3,4,5,6-pentamethylbenzene;Iodopentamethylbenzene;EINECS 223-360-2;C11H15I;CDS1_000476;Benzene, iodopentamethyl-;Maybridge1_002764;DivK1c_001516;SCHEMBL4179651;HMS549F14;3,3-DIMETHYLDIPHENYLAMINE;AMY3966;DTXSID40191860;C11-H15-I;MFCD00015446;AKOS016846216;AS-76287;CS-0358184;FT-0627270;P0895;F87483;A824182

Chemical Property of Pentamethyliodobenzene

Chemical Property:

• Vapor Pressure: 0.00232mmHg at 25°C
• Melting Point: 135-137°C
• Boiling Point: 297.9°Cat760mmHg
• Flash Point: 133.7°C
• PSA: 0.00000
• Density: 1.421g/cm³
• LogP: 3.83320
• XLogP3: 4.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 274.02185
• Heavy Atom Count: 12
• Complexity: 139

Purity/Quality:

97% ^*data from raw suppliers

Pentamethyliodobenzene ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Safety Statements: S22:Do not inhale dust.; S24/25:Avoid contact with skin and eyes.

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C(=C(C(=C1C)C)I)C)C

Technology Process of Pentamethyliodobenzene

There total 4 articles about Pentamethyliodobenzene 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%

pentamethylbenzene, (700-12-9) → 2,3,4,5,6-pentamethyliodobenzene (3853-91-6)

Guidance literature:

With tetrafluoroboric acid; [bis(pyridine)iodine]⁺ tetrafluoroborate; In diethyl ether; dichloromethane; for 0.1h; Ambient temperature;

DOI:10.1021/jo00060a020

Reference yield:

Hexamethylbenzene (87-85-4) → 2,3,4,5,6-pentamethyliodobenzene (3853-91-6)

Guidance literature:

With ammonium cerium(IV) nitrate; tetra-(n-butyl)ammonium iodide; In acetonitrile; for 240h; Ambient temperature;

DOI:10.1246/bcsj.54.2847

Reference yield:

tetrachloromethane (56-23-5) + pentamethylbenzene, (700-12-9) + Iodine monochloride (7790-99-0) → 2,3,4,5,6-pentamethyliodobenzene (3853-91-6)

Guidance literature:

at 46 ℃; Kinetics;

DOI:10.1021/ja01563a038

upstream raw materials:

pentamethylbenzene,

Hexamethylbenzene

tetrachloromethane

Iodine monochloride

Downstream raw materials:

2,3,4,5,6-Pentamethylbenzophenone

(E)-methyl 3-(2,3,4,5,6-pentamethylphenyl)acrylate

pentamethylaniline

2,3,4,5,6-pentamethylbenzonitrile