Thiocyanic acid, 2-nitrophenyl ester

Base Information

• Chemical Name: Thiocyanic acid, 2-nitrophenyl ester
• CAS No.: 2769-30-4
• Molecular Formula: C7H4 N2 O2 S
• Molecular Weight: 180.187
• DSSTox Substance ID: DTXSID90182046
• Nikkaji Number: J48.858E
• Wikidata: Q83052703
• Mol file: 2769-30-4.mol

Synonyms:Thiocyanic acid, 2-nitrophenyl ester;2-Nitrophenylthiocyanate;2769-30-4;BRN 1369091;4-06-00-01670 (Beilstein Handbook Reference);1-nitro-2-thiocyanatobenzene;nitrophenylthiocyanate;SCHEMBL9626333;DTXSID90182046;AKOS024353666;THIOCYANIC ACID 2-NITROPHENYL ESTER;LS-152714

Chemical Property of Thiocyanic acid, 2-nitrophenyl ester

Chemical Property:

• Vapor Pressure: 0.00127mmHg at 25°C
• Melting Point: 136 °C
• Boiling Point: 298.4°Cat760mmHg
• Flash Point: 134.3°C
• PSA: 94.91000
• Density: 1.42g/cm³
• LogP: 2.69118
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 179.99934855
• Heavy Atom Count: 12
• Complexity: 217

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Thiocyanic acid, 2-nitrophenyl ester

There total 19 articles about Thiocyanic acid, 2-nitrophenyl ester 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: 91.0%

sodium thiocyanide (540-72-7) + 2-nitrobenzenediazonium o-benzenedisulfonimide → 2-nitrophenyl thiocyanate (2769-30-4)

Guidance literature:

With copper; In acetonitrile; at 20 - 25 ℃; for 0.0833333h;

Reference yield: 80.0%

bis(2-nitrophenyl)disulfide (1155-00-6) + 2,2'-azobis(isobutyronitrile) (78-67-1) → 2-nitrophenyl thiocyanate (2769-30-4)

Guidance literature:

With copper(l) iodide; oxygen; potassium carbonate; In acetonitrile; at 75 ℃; for 12h; Schlenk technique; Sealed tube;

DOI:10.1039/c4cc04578e

Reference yield: 68.0%

o-nitroiodobenzene (609-73-4) → 2-nitrophenyl thiocyanate (2769-30-4)

Guidance literature:

In various solvent(s); at 150 ℃; for 7h;

DOI:10.1039/c39890000081

upstream raw materials:

2-Nitrophenyldiazonium

potassium thioacyanate

phenyl thiocyanate

4-iodo-phenyl thiocyanate

Downstream raw materials:

bis(2-nitrophenyl)disulfide

bis-(2-nitro-phenyl)-sulfide

N-Benzyl-3-(2-nitro-phenylsulfanyl)-propionamide

1-nitro-2-[(trifluoromethyl)thio]benzene

Refernces

• 1、 Exner, Benjamin,Bayarmagnai, Bilguun,Jia, Fan,Goossen, Lukas J.. "Iron-Catalyzed Decarboxylation of Trifluoroacetate and Its Application to the Synthesis of Trifluoromethyl Thioethers". supporting information. p. 17220 - 17223. Retrieved 2016/01/25.
• 2、 Barbero,Degani,Diulgheroff,Dughera,Fochi. "Improved procedure to aryl thiocyanates: A new synthetic application of dry arenediazonium o-benzenedisulfonimides". . p. 585 - 590. Retrieved 2007/10/03.