CID 6096981

Base Information

• Chemical Name: CID 6096981
• CAS No.: 13821-00-6
• Molecular Formula: C5IO5Re
• Molecular Weight: 453.163
• DSSTox Substance ID: DTXSID80160535
• Mol file: 13821-00-6.mol

Synonyms:DTXSID80160535

Chemical Property of CID 6096981

Chemical Property:

• PSA: 0.00000
• LogP: 0.30020
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 453.83480
• Heavy Atom Count: 12
• Complexity: 12

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: [C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].I[Re]

Technology Process of CID 6096981

There total 5 articles about CID 6096981 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: 80.0%

sodium pentacarbonylrhenate (33634-75-2) + 1,2,3,4,5-pentafluoro-6-iodobenzene (827-15-6) → rhenium pentacarbonyl iodide (13821-00-6) + cis-[C6F5(CO)Re(CO)4I]Na (265988-17-8)

Guidance literature:

In tetrahydrofuran; byproducts: C6F5H; mixed at low temp. in NMR tube, reacted at room temp.; not isolated, detected by NMR;

DOI:10.1016/S0022-328X(99)00598-7

Reference yield: 69.0%

C6H4{CORe(CO)5}2 → rhenium pentacarbonyl iodide (13821-00-6) + terephthalic acid (100-21-0)

Guidance literature:

With iodine; In tetrahydrofuran; (N2), reaction for 2 h;

DOI:10.1016/S0277-5387(00)83759-6

Reference yield: 45.0%

{(pentacarbonyl)rhenium(μ-η1:η2-vinyl)rhenium(pentacarbonyl)}BF4={(Pentacarbonyl)rhenium(μ-η1:η2-vinyl)rhenium(pentacarbonyl)}BF4 + potassium iodide (7681-11-0) → {(pentacarbonyl)rhenium(ethylene)}BF4 (78670-77-6) + rhenium pentacarbonyl iodide (13821-00-6) + potassium tetrafluoroborate (14075-53-7)

Guidance literature:

In tetrahydrofuran; Rhenium-complex is suspended in THF under N2, addn. of KI, reaction mixture is stirred for 15 h at room temp.; light yellow soln. and a colourless ppt. are obtained, sepn. of ppt. and drying, removal of solvent of yellow soln., addn. of petrolether to resulting ppt., pptn. of (OC)5ReI, drying under vac., sublimation at 60°C, elem. anal.;

DOI:10.1016/0022-328X(89)80120-2

upstream raw materials:

decacarbonyldirhenium⁽⁰⁾

potassium iodide

pentacarbonylrhenium^(1-)

diiodoacetylene

Downstream raw materials:

rhenium(I) pentacarbonyl bromide

cis-[Re(CO)4I(PPh₃)]

cis-Re(CO)4(P(O-o-tol)3)I

cis-Re(CO)4(PMe₂Ph)I