1,3-Diiodobicyclo[1.1.1]pentane

Base Information

• Chemical Name: 1,3-Diiodobicyclo[1.1.1]pentane
• CAS No.: 105542-98-1
• Molecular Formula: C5H6I2
• Molecular Weight: 319.91000
• Hs Code.: 2903898090
• European Community (EC) Number: 815-720-8
• DSSTox Substance ID: DTXSID70474239
• Nikkaji Number: J498.358K
• Wikidata: Q82304108
• Mol file: 105542-98-1.mol

Synonyms:1,3-diiodobicyclo[1.1.1]pentane;105542-98-1;Bicyclo[1.1.1]pentane, 1,3-diiodo-;MFCD29037325;SCHEMBL9143556;DTXSID70474239;AKOS024255989;AB89843;AS-61875;SY124870;CS-0047433;EN300-90588;W12769;10.14272/JJWNAOGSAYBEPB-UHFFFAOYSA-N.1;EN300-37374007;doi:10.14272/JJWNAOGSAYBEPB-UHFFFAOYSA-N.1

Chemical Property of 1,3-Diiodobicyclo[1.1.1]pentane

Chemical Property:

• Melting Point: 147-148 °C (decomp)
• Boiling Point: 246.6±40.0 °C(Predicted)
• PSA: 0.00000
• Density: 2.79±0.1 g/cm3(Predicted)
• LogP: 2.53150
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 319.85590
• Heavy Atom Count: 7
• Complexity: 79.2

Purity/Quality:

97% ^*data from raw suppliers

1,3-Diiodobicyclo[1.1.1]pentane ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C2(CC1(C2)I)I

Technology Process of 1,3-Diiodobicyclo[1.1.1]pentane

There total 12 articles about 1,3-Diiodobicyclo[1.1.1]pentane 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: 100.0%

[1.1.1]propellane (35634-10-7) → 1,3-bisiodobicyclo[1.1.1]pentane (105542-98-1)

Guidance literature:

With iodine; In tetrachloromethane; diethyl ether; pentane; Irradiation;

Reference yield: 100.0%

2C36H60O30*C5H6I2 → 1,3-bisiodobicyclo[1.1.1]pentane (105542-98-1)

Guidance literature:

In tetrahydrofuran; water; toluene; at 20 ℃; for 0.166667h;

DOI:10.1002/anie.202014997

Reference yield: 92.0%

[1.1.1]propellane (35634-10-7) → 1,3-bisiodobicyclo[1.1.1]pentane (105542-98-1) + 1-azido-3-iodobicyclo<1.1.1>pentane (136863-38-2)

Guidance literature:

With iodine(I) azide; In acetonitrile; at -20 - 20 ℃; for 18h;

DOI:10.1021/jo001510e

upstream raw materials:

pyridine

[1.1.1]propellane

allyl iodid

bicyclo[1.1.1]pentane

Downstream raw materials:

diisopropylammonium iodide

methyl 3-phenylbicyclo<1.1.1>pentane-1-carboxylate

methyl 3-(p-chlorophenyl)bicyclo<1.1.1>pentyl-1-carboxylate

3-phenylbicyclo<1.1.1>pentane-1-carboxylic acid