4-Nitrophenacyl thiocyanate

Base Information

• Chemical Name: 4-Nitrophenacyl thiocyanate
• CAS No.: 6097-21-8
• Molecular Formula: C9H6 N2 O3 S
• Molecular Weight: 222.224
• Hs Code.: 2930909090
• DSSTox Substance ID: DTXSID70365799
• Nikkaji Number: J2.827.774A
• Wikidata: Q82150765
• Mol file: 6097-21-8.mol

Synonyms:6097-21-8;4-Nitrophenacyl thiocyanate;1-(4-Nitrophenyl)-2-thiocyanatoethanone;2-(4-nitrophenyl)-2-oxoethyl thiocyanate;[2-(4-nitrophenyl)-2-oxoethyl] thiocyanate;1-(4-nitrophenyl)-2-thiocyanatoethan-1-one;Oprea1_201754;SCHEMBL4485061;DTXSID70365799;YDZIDXSUWKPPNJ-UHFFFAOYSA-N;MFCD01629909;AKOS003235086;LS-08404;CS-0322821;FT-0635976;2-(cyanosulfanyl)-1-(4-nitrophenyl)ethan-1-one;A832983;SR-01000246190;SR-01000246190-1

Chemical Property of 4-Nitrophenacyl thiocyanate

Chemical Property:

• Vapor Pressure: 3.75E-07mmHg at 25°C
• Melting Point: 119-120 °C
• Boiling Point: 416.7°C at 760 mmHg
• Flash Point: 205.8°C
• PSA: 111.98000
• Density: 1.418g/cm³
• LogP: 2.51498
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 222.00991323
• Heavy Atom Count: 15
• Complexity: 296

Purity/Quality:

97% ^*data from raw suppliers

4-Nitrophenacyl thiocyanate 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C(=O)CSC#N)[N+](=O)[O-]

Technology Process of 4-Nitrophenacyl thiocyanate

There total 10 articles about 4-Nitrophenacyl 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: 99.0%

sodium thiocyanide (540-72-7) + 4-Nitrophenacyl bromide (99-81-0) → 2-(4-nitrophenyl)-2-oxoethyl thiocyanate (6097-21-8)

Guidance literature:

In acetonitrile; at 45 ℃; for 3h;

DOI:10.1021/jm0010623

Reference yield: 97.0%

ammonium thiocyanate (1147550-11-5) + 4-Nitrophenacyl bromide (99-81-0) → 2-(4-nitrophenyl)-2-oxoethyl thiocyanate (6097-21-8)

Guidance literature:

ammonium thiocyanate; With montmorillonite K₁₀ clay; In acetone; at 20 ℃; for 0.666667h;

4-Nitrophenacyl bromide; at 20 ℃; for 0.00555556h; Neat (no solvent); Grinding;

DOI:10.1016/j.tetlet.2012.01.113

Reference yield: 92.0%

ammonium thiocyanate (1147550-11-5) + (4-nitrophenyl)ethanone (100-19-6) → 2-(4-nitrophenyl)-2-oxoethyl thiocyanate (6097-21-8)

Guidance literature:

With pyridinium hydrobromide perbromide; In acetonitrile; at 0 - 20 ℃; for 2h; regioselective reaction;

DOI:10.1080/10426507.2011.616561

upstream raw materials:

4-Nitrophenacyl bromide

1-[amino(thioxo)methyl]-5-hydroxy-3-methyl-1H-pyrazole

sodium thiocyanide

ammonium thiocyanate

Downstream raw materials:

2-Morpholino-4-(4-nitro-phenyl)-thiazol

2-p-Nitrobenzoyl-5H-thiadiazolo<2,3-b>quinazoline-5-one

N,N'-Dimethyl-N,N'-bis<4-(4-nitro-phenyl)-thiazol-2-yl>-1,2-diaminoethane

N-[4-(4-nitrophenyl)thiazol-2-yl]-S-trityl-L-cysteine

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