2,1,3-Benzoxadiazole-5-carbonitrile

Base Information

• Chemical Name: 2,1,3-Benzoxadiazole-5-carbonitrile
• CAS No.: 54286-62-3
• Molecular Formula: C7H3N3O
• Molecular Weight: 145.12
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID00370730
• Wikidata: Q82157874
• Mol file: 54286-62-3.mol

Synonyms:2,1,3-benzoxadiazole-5-carbonitrile;54286-62-3;Benzofurazan-5-carbonitrile;Benzo[c][1,2,5]oxadiazole-5-carbonitrile;SCHEMBL1420076;DTXSID00370730;KTYXSXUKPAXKOW-UHFFFAOYSA-N;MFCD00206789;AKOS006227567;AS-9289;CS-0319862;FT-0609009;EN300-101839;F87968;2,1,3-benzoxadiazole-5-carbonitrile, AldrichCPR;A830082;J-506702;3-(5-MERCAPTO-1,3,4-THIADIAZOL-2-YLTHIO)PROPIONICACID

Chemical Property of 2,1,3-Benzoxadiazole-5-carbonitrile

Chemical Property:

• Vapor Pressure: 0.00238mmHg at 25°C
• Melting Point: 86 °C
• Refractive Index: 1.641
• Boiling Point: 288.2 °C at 760 mmHg
• Flash Point: 128.1 °C
• PSA: 62.71000
• Density: 1.41 g/cm³
• LogP: 1.09448
• Storage Temp.: 2-8°C
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 145.027611728
• Heavy Atom Count: 11
• Complexity: 197

Purity/Quality:

99%, ^*data from raw suppliers

2,1,3-Benzoxadiazole-5-carbonitrile 98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi,Xn
• Statements: 22-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=NON=C2C=C1C#N

Technology Process of 2,1,3-Benzoxadiazole-5-carbonitrile

There total 11 articles about 2,1,3-Benzoxadiazole-5-carbonitrile 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: 79.0%

benzo[c][1,2,5]oxadiazole-5-carboxamide → benzo[c][1,2,5]oxadiazole-5-carbonitrile (54286-62-3)

Guidance literature:

With triethylamine; trifluoroacetic anhydride; In tetrahydrofuran; at 20 ℃; for 3h; Inert atmosphere;

DOI:10.1039/c5md00119f

Reference yield: 48.0%

5-bromo-benzo[1,2,5]oxadiazole (51376-06-8) + copper(l) cyanide → benzo[c][1,2,5]oxadiazole-5-carbonitrile (54286-62-3)

Guidance literature:

In N,N-dimethyl-formamide; at 140 ℃; for 24h; Inert atmosphere;

Reference yield:

5-bromo-benzo[1,2,5]oxadiazole (51376-06-8) + copper(I) cyanide (544-92-3) → benzo[c][1,2,5]oxadiazole-5-carbonitrile (54286-62-3)

Guidance literature:

In N,N-dimethyl acetamide; at 160 - 170 ℃;

upstream raw materials:

5-bromo-benzo[1,2,5]oxadiazole

copper(I) cyanide

benzo[c][1,2,5]oxadiazole-5-carboxylic acid

5-[benzo[1,2-c]1,2,5-oxadiazol N₁-oxide]carboxylic acid

Downstream raw materials:

benzo[1,2,5]oxadiazole-5-carboxylic acid ethyl ester

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