Allyl thiocyanate

Base Information

• Chemical Name: Allyl thiocyanate
• CAS No.: 764-49-8
• Molecular Formula: C4H5 N S
• Molecular Weight: 99.1564
• European Community (EC) Number: 212-126-5
• DSSTox Substance ID: DTXSID00870765
• Nikkaji Number: J1.730B
• Wikidata: Q104375706
• Metabolomics Workbench ID: 44042
• Mol file: 764-49-8.mol

Synonyms:allyl thiocyanate

Chemical Property of Allyl thiocyanate

Chemical Property:

• Vapor Pressure: 2.22mmHg at 25°C
• Refractive Index: 1.5306 (estimate)
• Boiling Point: 162°C at 760 mmHg
• Flash Point: 51.8°C
• PSA: 49.09000
• Density: 1.022g/cm³
• LogP: 1.38668
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 99.01427034
• Heavy Atom Count: 6
• Complexity: 78.8

Purity/Quality:

98%Min ^*data from raw suppliers

ALLYL THIOCYANATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C=CCSC#N

Technology Process of Allyl thiocyanate

There total 20 articles about Allyl thiocyanate 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: 90.0%

potassium thioacyanate (333-20-0) + allyl bromide (106-95-6) → allyl thiocyanate (764-49-8)

Guidance literature:

With β-cyclodextrin immobilized on Dowex resin; In water; at 20 ℃; for 0.75h;

DOI:10.1002/cjoc.201280003

Reference yield: 78.0%

zinc(II) thiocyanate (557-42-6) + allyl bromide (106-95-6) → allyl thiocyanate (764-49-8)

Guidance literature:

With pyridine; In dichloromethane; at 50 ℃; for 0.416667h; chemoselective reaction; Microwave irradiation;

DOI:10.1080/00397911.2011.622848

Reference yield: 70.2%

potassium thioacyanate (333-20-0) + 3-chloroprop-1-ene (107-05-1) → allyl thiocyanate (764-49-8)

Guidance literature:

With zirconium (benzyldiethylammoniomethylphosphonate chloride) phosphate; In water; toluene; at 40 ℃; for 24h;

DOI:10.1080/00397919508015447

upstream raw materials:

ammonium thiocyanate

allyl bromide

allyl benzenesulfonate

potassium thioacyanate

Downstream raw materials:

N-Allyl-pyridinium

thiocyanatogen

Allylthiourea

prop-2-ene-1-thiol

Refernces

• 1、 -. "A pharmaceutical intermediate propenyl thiourea synthesis method (by machine translation)". Paragraph 0011; 0013; 0014; 0015. . Retrieved 2018/07/30.
• 2、 Kiasat, Ali Reza,Zarinderakht, Nasrollah,Sayyahi, Soheil. "β-cyclodextrin immobilized onto dowex resin: A unique microvessel and heterogeneous catalyst in nucleophilic substitution reactions". experimental part. p. 699 - 702. Retrieved 2012/05/05.