1,6-Diisothiocyanatohexane

Base Information

• Chemical Name: 1,6-Diisothiocyanatohexane
• CAS No.: 5586-70-9
• Molecular Formula: C8H12N2S2
• Molecular Weight: 200.329
• Hs Code.: 2930909090
• European Community (EC) Number: 671-086-0
• NSC Number: 202579
• UNII: 37LD7GL3UD
• DSSTox Substance ID: DTXSID70204457
• Nikkaji Number: J96.731I
• Mol file: 5586-70-9.mol

Synonyms:1,6-Diisothiocyanatohexane;1,6-Hexane diisothiocyanate;5586-70-9;1,6-Hexanediisothiocyanate;ISOTHIOCYANIC ACID, HEXAMETHYLENE ESTER;Hexamethylene diisothiocyanate;Hexane, 1,6-diisothiocyanato-;Isothiocyanic acid, hexamethylene diester;NSC 202579;BRN 1765297;37LD7GL3UD;Hexamethylene 1,6-diisothiocyanate;NSC-202579;C8H12N2S2;UNII-37LD7GL3UD;hexamethylenediisothiocyanate;SCHEMBL330913;DTXSID70204457;GEO-02815;MFCD00041137;NSC202579;AKOS006340935;LS-86422;FT-0635777;A830844

Chemical Property of 1,6-Diisothiocyanatohexane

Chemical Property:

• Vapor Pressure: 0.0004mmHg at 25°C
• Melting Point: 183oC
• Refractive Index: 1.552
• Boiling Point: 326.8 °C at 760 mmHg
• Flash Point: 158.5 °C
• PSA: 88.90000
• Density: 1.06 g/cm³
• LogP: 2.75240
• XLogP3: 4.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 200.04419074
• Heavy Atom Count: 12
• Complexity: 169

Purity/Quality:

99%, ^*data from raw suppliers

1,6-HexaneDiisothiocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(CCCN=C=S)CCN=C=S
• Uses: 1,6-Hexane diisothiocyanate is a useful research chemical.

Technology Process of 1,6-Diisothiocyanatohexane

There total 11 articles about 1,6-Diisothiocyanatohexane 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: 97.4%

1,6-Hexanediamine (124-09-4) + 1,1'-Thiocarbonyldi-2(1H)-pyridone (102368-13-8) → hexamethylene 1,6-diisothiocyanate (5586-70-9)

Guidance literature:

In dichloromethane; Inert atmosphere;

DOI:10.1016/j.bmc.2015.04.082

Reference yield: 95.0%

carbon disulfide (75-15-0,12122-00-8) + 1,6-Hexanediamine (124-09-4) → hexamethylene 1,6-diisothiocyanate (5586-70-9)

Guidance literature:

In dichloromethane; at -5 - 20 ℃; for 2h;

Reference yield: 89.0%

N,N’-hexanediyl-di(thiocarbamic acid)-(4-(1,1,3,3-tetramethylbutyl)phenyl) ester → hexamethylene 1,6-diisothiocyanate (5586-70-9)

Guidance literature:

With phenol; at 290 ℃; under 15.0015 Torr; Industrial scale;

upstream raw materials:

carbon disulfide

1,6-Hexanediamine

C₁₄H₂₄N₂O₄S₄

thiophosgene

Downstream raw materials:

1,1'-diphenyl-4,4'-hexanediyl-bis thiosemicarbazide

C₂₂H₃₂N₆S₂

C₂₂H₂₈Cl₂N₈S₄

C₂₄H₃₄N₈S₄

Refernces

• 1、 -. "Method for jointly preparing isothiocyanate and phosphorus, nitrogen and sulfur flame retardants". Paragraph 0014; 0019. . Retrieved 2019/05/22.
• 2、 -. "A sulfur key Lian Niao multifunctional synergistic antioxidant stabilizer preparation method". Paragraph 0043; 0044; 0045; 0046; 0047. . Retrieved 2017/05/12.