(3-Isothiocyanatoprop-1-en-1-yl)benzene

Base Information

• Chemical Name: (3-Isothiocyanatoprop-1-en-1-yl)benzene
• CAS No.: 65788-85-4
• Molecular Formula: C₁₀H₉NS
• Molecular Weight: 175.254
• DSSTox Substance ID: DTXSID20707948
• Mol file: 65788-85-4.mol

Synonyms:65788-85-4;(3-Isothiocyanatoprop-1-en-1-yl)benzene;phenyl(allyl)isothiocyanate;DTXSID20707948

Chemical Property of (3-Isothiocyanatoprop-1-en-1-yl)benzene

Chemical Property:

• XLogP3: 4.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 175.04557046
• Heavy Atom Count: 12
• Complexity: 186

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C=CCN=C=S

Technology Process of (3-Isothiocyanatoprop-1-en-1-yl)benzene

There total 6 articles about (3-Isothiocyanatoprop-1-en-1-yl)benzene 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: 23.0%

3-Phenylpropenol (104-54-1) + sodium thiocyanide (540-72-7) → 3-phenyl-2-propenyl thiocyanate (74394-96-0) + 3-phenylallyl isothiocyanate (65788-85-4)

Guidance literature:

With triphenyl phosphite; 2,6-dimethylpyridinium tetrafluoroborate; In dichloromethane; for 9.83333h; Ambient temperature; electrolysis;

DOI:10.1248/cpb.38.1389

Reference yield:

3-phenyl-2-propenyl thiocyanate (74394-96-0) → 3-phenylallyl isothiocyanate (65788-85-4)

Guidance literature:

With (isomerization); In nitrobenzene; at 153 ℃; Rate constant; other solvents;

DOI:10.1021/ja01497a025

Reference yield:

Cinnamyl bromide (4392-24-9) → 3-phenyl-2-propenyl thiocyanate (74394-96-0) + 3-phenylallyl isothiocyanate (65788-85-4)

Guidance literature:

In benzene; for 1h; Yield given. Yields of byproduct given; Heating;

DOI:10.1055/s-1980-28999

upstream raw materials:

(E)-(3-thiocyanatoprop-1-en-1-yl)benzene

3-phenyl-2-propenyl thiocyanate

3-Phenylpropenol

sodium thiocyanide

Downstream raw materials:

3-phenyl-4-cinnamyl-1,2,4-Δ²-triazoline-5-thione