2-Nitrophenyl selenocyanate

Base Information

• Chemical Name: 2-Nitrophenyl selenocyanate
• CAS No.: 51694-22-5
• Deprecated CAS: 72473-22-4
• Molecular Formula: C7H4N2O2Se
• Molecular Weight: 227.081
• Hs Code.: 29310099
• European Community (EC) Number: 257-350-4
• DSSTox Substance ID: DTXSID4068660
• Nikkaji Number: J294.878H
• Wikidata: Q81995423
• Mol file: 51694-22-5.mol

Synonyms:2-nitrophenyl selenocyanic acid;2-nitrophenylselenocyanate;ONPSC;ortho-nitrophenyl selenocyanate

Chemical Property of 2-Nitrophenyl selenocyanate

Chemical Property:

• Appearance/Colour: dark brown crystalline solid
• Melting Point: 140-142 °C(lit.)
• Boiling Point: 345.2 °C at 760 mmHg
• Flash Point: 162.6 °C
• Storage Temp.: Inert atmosphere,Room Temperature
• Solubility.: Soluble in dichloromethane, tetrahydrofuran, dimethyl formamide
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 227.94380
• Heavy Atom Count: 12
• Complexity: 217

Purity/Quality:

98%,99%, ^*data from raw suppliers

2-Nitrophenyl selenocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): 1309777
• Hazard Codes: T,N
• Statements: 23/25-33-50/53
• Safety Statements: 20/21-28-45-60-61

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C(=C1)[N+](=O)[O-])[Se]C#N
• Uses: 2-Nitrophenyl selenocyanate (o-nitrophenyl selenocyanate) may be used:to study the mechanism of its reaction with the zinc/thiolate clusters of metallothioneinin the preparation of 2,3-seco-5 α-cholestane-2,3-diolin the preparation of 4α-methyl-2,3-seco-5 α-cholestane-2,3-diolin the preparation of 2-nitrophenylselenyl derivativein the synthesis of 3α-[(2-Nitrophenyl)seleno]androsta-1,5-dien-17β-ol

Technology Process of 2-Nitrophenyl selenocyanate

There total 17 articles about 2-Nitrophenyl selenocyanate 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: 89.8%

potassium selenocyanate (3425-46-5) + 2-nitro-aniline (88-74-4) → ortho-nitrophenyl selenocyanate (51694-22-5)

Guidance literature:

2-nitro-aniline; With boron trifluoride diethyl etherate; In dichloromethane; at -15 - -10 ℃; for 0.25h;

With isopentyl nitrite; In dichloromethane; at -10 - 0 ℃; for 1h;

potassium selenocyanate; In water; for 0.5h; Cooling with ice;

Reference yield:

2-nitro-aniline (88-74-4) → ortho-nitrophenyl selenocyanate (51694-22-5)

Guidance literature:

Multi-step reaction with 2 steps

1.1: BF₃*Et₂O / CH₂Cl₂ / 0.25 h / -15 °C

1.2: 100 percent / t-BuONO / CH₂Cl₂ / 1 h / -15 - 0 °C

2.1: H₂O / 0.17 h / 0 °C

With boron trifluoride diethyl etherate; In dichloromethane; water;

DOI:10.1039/b203317h

Reference yield:

potassium selenocyanate (3425-46-5) + 2-nitrobenzenediazonium tetrafluoroborate (365-33-3) → ortho-nitrophenyl selenocyanate (51694-22-5)

Guidance literature:

In water; at 0 ℃; for 0.166667h;

DOI:10.1039/b203317h

upstream raw materials:

phenyl selenocyanate

ethanol

potassium cyanide

o-nitrobenzeneselenenyl isothiocyanate

Downstream raw materials:

2-(2-Nitro-phenylselanyl)-octanenitrile

Cyclopentyl-(2-nitro-phenylselanyl)-acetonitrile

2-(2-Nitro-phenylselanyl)-tridecanenitrile

4,8-Dimethyl-2-(2-nitro-phenylselanyl)-non-7-enenitrile

Refernces

• 1、 -. "Compound for treatment or prevention of breast cancer". Paragraph 0059-0062. . Retrieved 2018/02/04.
• 2、 Oezkan, Hamdi,Yavuz, Serkan,Disli, Ali,Yildirir, Yilmaz,Tuerker, Lemi. "Synthesis of novel 5-aryl-1H-tetrazoles". . p. 255 - 258. Retrieved 2008/02/08.