Hexadecyl isothiocyanate

Base Information

• Chemical Name: Hexadecyl isothiocyanate
• CAS No.: 4426-87-3
• Molecular Formula: C17H33NS
• Molecular Weight: 283.522
• Hs Code.: 2930909090
• European Community (EC) Number: 671-038-9
• DSSTox Substance ID: DTXSID80196091
• Nikkaji Number: J2.182.146B
• Mol file: 4426-87-3.mol

Synonyms:Hexadecyl isothiocyanate;4426-87-3;1-Isothiocyanatohexadecane;Hexadecylisothiocyanate;Cetyl isothiocyanate;1-Isothiocyanatohexadecane #;SCHEMBL9831163;DTXSID80196091;MFCD00041123;AKOS015839819;FT-0635289;A826525

Chemical Property of Hexadecyl isothiocyanate

Chemical Property:

• Vapor Pressure: 9.28E-05mmHg at 25°C
• Refractive Index: 1.483
• Boiling Point: 349.8 °C at 760 mmHg
• Flash Point: 174.5 °C
• PSA: 44.45000
• Density: 0.88 g/cm³
• LogP: 6.57050
• XLogP3: 9.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 15
• Exact Mass: 283.23337123
• Heavy Atom Count: 19
• Complexity: 209

Purity/Quality:

99%, ^*data from raw suppliers

Hexadecylisothiocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCCCCCCCCCN=C=S

Technology Process of Hexadecyl isothiocyanate

There total 5 articles about Hexadecyl isothiocyanate 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: 65.0%

carbon disulfide (75-15-0,12122-00-8) + hexadecylamine (143-27-1) → n-hexadecyl isothiocyanate (4426-87-3)

Guidance literature:

With dicyclohexyl-carbodiimide; In diethyl ether; at -5 ℃;

DOI:10.1021/jo001573x

Reference yield:

potassium thioacyanate (333-20-0) + hexadecanyl bromide (112-82-3) → n-cetyl thiocyanate (66143-73-5) + n-hexadecyl isothiocyanate (4426-87-3)

Guidance literature:

With 1-cetyl-4-aza-1-azonia bicyclo[2.2.2]octane chloride; In chloroform; water; at 58 ℃; for 24h;

DOI:10.1016/j.tet.2005.03.087

Reference yield:

hexadecylamine (143-27-1) → n-hexadecyl isothiocyanate (4426-87-3)

Guidance literature:

With ammonia; water; dann mit Schwefelkohlenstoff, mit wss.Natriumchlorit-Loesung und mit Dichlormethan;

upstream raw materials:

hexadecylamine

carbon disulfide

potassium thioacyanate

hexadecanyl bromide

Refernces

• 1、 Ghiaci,Sedaghat,Kalbasi,Abbaspur. "Applications of surfactant-modified clays to synthetic organic chemistry". . p. 5529 - 5534. Retrieved 2007/10/03.