Hexamethylbenzene, deuterated

Base Information

• Chemical Name: Hexamethylbenzene, deuterated
• CAS No.: 4342-40-9
• Molecular Formula: C12D18
• Molecular Weight: 180.132
• Mol file: 4342-40-9.mol

Synonyms:Hexamethylbenzene, deuterated;1,2,3,4,5,6-hexakis(triprotiomethyl)benzene;4342-40-9

Chemical Property of Hexamethylbenzene, deuterated

Chemical Property:

• Melting Point: 165-167 °C(lit.)
• PSA: 0.00000
• Density: 0.867g/cm³
• LogP: 3.53700
• XLogP3: 4.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 162.140850574
• Heavy Atom Count: 12
• Complexity: 91.6

Purity/Quality:

99% ^*data from raw suppliers

Hexamethylbenzene-d18 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1=C(C(=C(C(=C1C)C)C)C)C
• Isomeric SMILES: [1H]C([1H])([1H])C1=C(C(=C(C(=C1C([1H])([1H])[1H])C([1H])([1H])[1H])C([1H])([1H])[1H])C([1H])([1H])[1H])C([1H])([1H])[1H]

Technology Process of Hexamethylbenzene, deuterated

There total 6 articles about Hexamethylbenzene, deuterated 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: 95.7%

Hexamethylbenzene (87-85-4) → hexamethylbenzene-d18 (4342-40-9)

Guidance literature:

With diclazuril; In water-d2; at 285 ℃; for 48h; Mechanism; deuterium incorporation, other temperature, other time;

Reference yield: 67.0%

{(η6-C6(CD3)6)(C5(CD3)5)iron} → {Fe(C5(C(2)H3)5)(CO)2}2 + hexamethylbenzene-d18 (4342-40-9)

Guidance literature:

With carbon monoxide; In xylene; heating and shaking in an autoclave under Ar at 150°C (CO pressure 40 bars) for 12 h; rotary evapn., extn. with hexane, concn., cooling to -80°C, filtn. and drying (vac.), chromy. of filtrate on Al column with hexane as eluant gave hexamethylbenzene-d18;

DOI:10.1016/0022-328X(91)80053-M

Reference yield: 66.0%

{Fe(C5(2)H5)(C6(C(2)H3)6)}(1+)*PF6(1-)={Fe(C5(2)H5)(C6(C(2)H3)6)}PF6 → ferricinium-d10 chloride + hexamethylbenzene-d18 (4342-40-9)

Guidance literature:

With iron(III) chloride; In acetonitrile; Irradiation (UV/VIS); soln. of Fe-compd. in acetonitrile contained in a Schlenk tube under Ar is irradiated for 30 min (Hanovia lamp, 250 nm, 450 W); evapn. (vac.), extn. with Et2O, addn. of an etheral soln. of FeCl3, filtn. (Fe salt), evapn. and chromatographical purification;

DOI:10.1016/0022-328X(91)80053-M

upstream raw materials:

Hexamethylbenzene

Downstream raw materials:

chloranil anion radical

Refernces

• 1、 Werstiuk, Nick Henry,Timmins, George. "Protium-deuterium exchange of alkylated benzenes in dilute acid at elevated temperatures". . p. 1744 - 1747. Retrieved 2007/10/02.