Cinnamoyl isothiocyanate

Base Information

• Chemical Name: Cinnamoyl isothiocyanate
• CAS No.: 19495-08-0
• Molecular Formula: C10H7 N O S
• Molecular Weight: 189.238
• Hs Code.: 2930909090
• European Community (EC) Number: 673-990-0
• DSSTox Substance ID: DTXSID20420807
• Nikkaji Number: J1.835.728C
• Mol file: 19495-08-0.mol

Synonyms:CINNAMOYL ISOTHIOCYANATE;19495-08-0;(E)-3-phenylprop-2-enoyl isothiocyanate;(2E)-3-phenylprop-2-enecarbonyl isothiocyanate;3-phenylprop-2-enoylisothiocyanate;CINNAMOYL ISOTHIOCYANATE (PREDOMINATELY TRANS);SCHEMBL13159756;DTXSID20420807;(3-Phenylpropenoyl) isothiocyanate;3-phenylprop-2-enoyl isothiocyanate;2-Propenoylisothiocyanate,3-phenyl-;MFCD00046813;AKOS006227744;BP-12394;(2E)-3-Phenylprop-2-enoyl isothiocyanate;(E)-1-isothiocyanato-3-phenyl-2-propen-1-one;(E)-1-isothiocyanato-3-phenyl-prop-2-en-1-one;A813770

Chemical Property of Cinnamoyl isothiocyanate

Chemical Property:

• Vapor Pressure: 0.000548mmHg at 25°C
• Melting Point: 43-45°C
• Boiling Point: 311.9°Cat760mmHg
• Flash Point: 142.4°C
• PSA: 61.52000
• Density: 1.07g/cm³
• LogP: 2.32920
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 189.02483502
• Heavy Atom Count: 13
• Complexity: 248

Purity/Quality:

97% ^*data from raw suppliers

Cinnamoylisothiocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C=CC(=O)N=C=S
• Isomeric SMILES: C1=CC=C(C=C1)/C=C/C(=O)N=C=S

Technology Process of Cinnamoyl isothiocyanate

There total 8 articles about Cinnamoyl 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: 100.0%

→ cinnamoyl isothiocyanate (19495-08-0)

Guidance literature:

Reference yield: 91.0%

ammonium thiocyanate (1147550-11-5) + C15H22O2Si (345647-22-5) → cinnamoyl isothiocyanate (19495-08-0)

Guidance literature:

ammonium thiocyanate; With bromine; triphenylphosphine; In acetonitrile; at 20 ℃;

C₁₅H₂₂O₂Si; In acetonitrile; at 20 ℃;

DOI:10.1081/SCC-120014983

Reference yield: 90.0%

potassium thioacyanate (333-20-0) + Cinnamic acid (621-82-9) → cinnamoyl isothiocyanate (19495-08-0)

Guidance literature:

Cinnamic acid; With trichloroisocyanuric acid; triphenylphosphine; In toluene; at 0 ℃; for 0.25h;

potassium thioacyanate; In toluene; at 0 - 20 ℃; for 2h;

DOI:10.5562/cca2381

upstream raw materials:

sodium thiocyanide

cinnamoyl chloride

potassium thioacyanate

ammonium thiocyanate

Downstream raw materials:

N-(4,5-dihydro-thiazol-2-yl)-3-phenyl-acrylamide

N-(5-bromomethyl-4,5-dihydro-thiazol-2-yl)-3-phenyl-acrylamide

1-Cinnamoyl-2-Thiobiuret

N-(1H-1,2,4-triazol-5-yl)cinnamamide