1,4-Diisocyanatocyclohexane

Base Information

• Chemical Name: 1,4-Diisocyanatocyclohexane
• CAS No.: 2556-36-7
• Molecular Formula: C8H10 N2 O2
• Molecular Weight: 166.18
• European Community (EC) Number: 219-869-4,616-193-5
• UN Number: 2206
• DSSTox Substance ID: DTXSID8062521,DTXSID50884397,DTXSID301305022
• Nikkaji Number: J1.336.793K,J23.460E
• Mol file: 2556-36-7.mol

Synonyms:1,4-CHDIC;1,4-cyclohexylenediisocyanate;cyclohexane diisocyanate

Chemical Property of 1,4-Diisocyanatocyclohexane

Chemical Property:

• Vapor Pressure: 0.0368mmHg at 25°C
• Melting Point: 55℃
• Boiling Point: 241°Cat760mmHg
• Flash Point: 94.7°C
• PSA: 58.86000
• Density: 1.21g/cm³
• LogP: 0.96920
• XLogP3: 3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 166.074227566
• Heavy Atom Count: 12
• Complexity: 205
• Transport DOT Label: Poison

Purity/Quality:

99% ^*data from raw suppliers

1,4-Bis(isocyanato)cyclohexane ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC(CCC1N=C=O)N=C=O
• Uses: 1,4-Bis(isocyanato)cyclohexane is a reagent used in the synthesis of flame retardants based upon polyurethane.Environmental toxin on US EPA Toxic Release Inventory list (TRI) list.

Technology Process of 1,4-Diisocyanatocyclohexane

There total 3 articles about 1,4-Diisocyanatocyclohexane 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:

C8H12F2N2O2 → 1,4-cyclohexane diisocyanate (2556-36-7)

Guidance literature:

In 1,2-dichloro-benzene; at 140 ℃; for 3h; under 760.051 Torr; Concentration;

Reference yield:

trans-1,4-diaminocyclohexane (3114-70-3) → 1,4-cyclohexane diisocyanate (2556-36-7)

Guidance literature:

Multi-step reaction with 2 steps

1: 1,2-dichloro-benzene / 2 h / 60 °C

2: 1,2-dichloro-benzene / 3 h / 140 °C / 760.05 Torr

In 1,2-dichloro-benzene;

Reference yield:

→ 1,4-cyclohexane diisocyanate (2556-36-7)

Guidance literature:

trans-1.4-Diureido--cyclohexan, NOCl, Eg., Acetanhydrid, CH3COOK, P2O5, 1,5h, 20grad;

upstream raw materials:

trans-1,4-diaminocyclohexane

Downstream raw materials:

C₁₆H₂₄N₄O₁₀

Cyclohexan-1,4-bis

Refernces