6,7-Dihydro-2-pentafluorophenyl-5H-pyrrolo[2,1-c]-1,2,4-triazolium tetrafluoroborate

Base Information

• Chemical Name: 6,7-Dihydro-2-pentafluorophenyl-5H-pyrrolo[2,1-c]-1,2,4-triazolium tetrafluoroborate
• CAS No.: 862095-91-8
• Molecular Formula: C11H7BF9N3
• Molecular Weight: 362.993
• Hs Code.: 2933990090
• European Community (EC) Number: 635-941-1
• DSSTox Substance ID: DTXSID90457105
• ChEMBL ID: CHEMBL1214299
• Mol file: 862095-91-8.mol

Synonyms:862095-91-8;6,7-Dihydro-2-pentafluorophenyl-5H-pyrrolo[2,1-c]-1,2,4-triazolium tetrafluoroborate;2-(PERFLUOROPHENYL)-6,7-DIHYDRO-5H-PYRROLO[2,1-C][1,2,4]TRIAZOL-2-IUM TETRAFLUOROBORATE;6,7-Dihydro-2-pentafluorophenyl-5H-pyrrolo[2,1-c][1,2,4]triazolium Tetrafluoroborate;2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium;tetrafluoroborate;6,7-Dihydro-2-pentafluorophenyl-5H-pyrrolo[2,1-c]-1,2,4-triazolium tetrafluoroborate, min. 98%;2-(2,3,4,5,6-pentafluorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium,tetrafluoroborate;SCHEMBL1193783;CHEMBL1214299;DTXSID90457105;MFCD08459335;AS-42930;D4624;6,7-Dihydro-2-pentafluorophenyl-5H-pyrrolo[2,1-c][1,2,4]triazoliumTetrafluoroborate;2-(Pentafluorophenyl)-2,5,6,7-tetrahydropyrrolo[2,1-c][1,2,4]triazol-4-ium tetrafluoroborate

Chemical Property of 6,7-Dihydro-2-pentafluorophenyl-5H-pyrrolo[2,1-c]-1,2,4-triazolium tetrafluoroborate

Chemical Property:

• Melting Point: 245 °C
• PSA: 21.70000
• LogP: 3.10150
• Storage Temp.: Inert atmosphere,Room Temperature
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 1
• Exact Mass: 363.0589309
• Heavy Atom Count: 24
• Complexity: 349

Purity/Quality:

97% ^*data from raw suppliers

6,7-Dihydro-2-pentafluorophenyl-5H-pyrrolo[2,1-c][1,2,4]triazolium Tetrafluoroborate ^*data from reagent suppliers

Safty Information:

• Hazard Codes: C
• Statements: 34
• Safety Statements: 26-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: [B-](F)(F)(F)F.C1CC2=NN(C=[N+]2C1)C3=C(C(=C(C(=C3F)F)F)F)F
• Uses: This triazolium catalyst is used for intermolecular homodimerization of aryl aldehydes, intramolecular aldehyde-ketone benzoin cyclizations, and intramolecular Stetter reations.

Technology Process of 6,7-Dihydro-2-pentafluorophenyl-5H-pyrrolo[2,1-c]-1,2,4-triazolium tetrafluoroborate

There total 3 articles about 6,7-Dihydro-2-pentafluorophenyl-5H-pyrrolo[2,1-c]-1,2,4-triazolium tetrafluoroborate 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: 65.0%

2-pyrrolidinon (616-45-5) + trimethoxonium tetrafluoroborate (420-37-1) + orthoformic acid triethyl ester (122-51-0) + pentafluorophenyl hydrazine (828-73-9) → 2-pentafluorophenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-ium tetrafluoroborate (862095-91-8)

Guidance literature:

2-pyrrolidinon; trimethoxonium tetrafluoroborate; pentafluorophenyl hydrazine; In dichloromethane; at 20 ℃; for 24h; Inert atmosphere;

orthoformic acid triethyl ester; In methanol; at 100 ℃; Inert atmosphere;

DOI:10.1021/acs.orglett.1c01134

Reference yield: 48.0%

2-pyrrolidinon (616-45-5) + orthoformic acid triethyl ester (122-51-0) + pentafluorophenyl hydrazine (828-73-9) → 2-pentafluorophenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-ium tetrafluoroborate (862095-91-8)

Guidance literature:

2-pyrrolidinon; pentafluorophenyl hydrazine; With trimethoxonium tetrafluoroborate; In dichloromethane; at 20 ℃;

orthoformic acid triethyl ester; In methanol; at 100 ℃; Further stages.;

DOI:10.1021/jo702720a

Reference yield:

2-pyrrolidinone + orthoformic acid triethyl ester (122-51-0) → 2-pentafluorophenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-ium tetrafluoroborate (862095-91-8)

Guidance literature:

at 110 ℃; for 1h;

DOI:10.1021/jo050645n

upstream raw materials:

orthoformic acid triethyl ester

2-pyrrolidinon

pentafluorophenyl hydrazine

trimethoxonium tetrafluoroborate

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