phenylacetyl isothiocyanate

Base Information

• Chemical Name: phenylacetyl isothiocyanate
• CAS No.: 29313-32-4
• Molecular Formula: C9H7NOS
• Molecular Weight: 177.227
• Hs Code.: 2930909090
• DSSTox Substance ID: DTXSID50498933
• Nikkaji Number: J1.835.726G
• Mol file: 29313-32-4.mol

Synonyms:phenylacetyl isothiocyanate

Chemical Property of phenylacetyl isothiocyanate

Chemical Property:

• PSA: 61.52000
• LogP: 1.85850
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 177.02483502
• Heavy Atom Count: 12
• Complexity: 203

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of phenylacetyl isothiocyanate

There total 15 articles about phenylacetyl 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: 92.0%

ammonium thiocyanate (1147550-11-5) + tert-butyldimethylsilyl 2-phenylethanoate (78323-99-6) → 2-phenylacetyl isothiocyanate (29313-32-4)

Guidance literature:

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

tert-butyldimethylsilyl 2-phenylethanoate; In acetonitrile; at 20 ℃;

DOI:10.1081/SCC-120014983

Reference yield: 91.0%

ammonium thiocyanate (1147550-11-5) + phenylacetic acid triisopropylsilyl ester (105041-12-1) → 2-phenylacetyl isothiocyanate (29313-32-4)

Guidance literature:

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

phenylacetic acid triisopropylsilyl ester; In acetonitrile; at 20 ℃;

DOI:10.1081/SCC-120014983

Reference yield: 90.0%

phenylacetic acid (103-82-2) + potassium thioacyanate (333-20-0) → 2-phenylacetyl isothiocyanate (29313-32-4)

Guidance literature:

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

potassium thioacyanate; In toluene; at 0 - 20 ℃; for 2.5h;

DOI:10.5562/cca2381

upstream raw materials:

sodium thiocyanide

phenylacetyl chloride

lead(II) thiocyanate

phenylacetic acid

Downstream raw materials:

1-isonicotinoyl-4-phenylacetyl thiosemicarbazide

1-benzoyl-4-phenylacetyl thiosemicarbazide

hydrazine-N,N'-bis-carbothioic acid amide-(2-phenyl-acetylamide)

6-amino-1,3-dimethyl-2,4-dioxopyrimidin-5-yl-3-phenylacetylthiourea