2-Pentafluorophenyl-6.10b-dihydro-4H,5aH-5-oxo-3,10c-diaza-2-azoniacyclopenta[c]fluorene tetrafluoroborate

Base Information

• Chemical Name: 2-Pentafluorophenyl-6.10b-dihydro-4H,5aH-5-oxo-3,10c-diaza-2-azoniacyclopenta[c]fluorene tetrafluoroborate
• CAS No.: 740816-14-2
• Molecular Formula: C18H11BF9N3O
• Molecular Weight: 467.101
• European Community (EC) Number: 636-124-2
• DSSTox Substance ID: DTXSID90458197
• Mol file: 740816-14-2.mol

Synonyms:740816-14-2;2-Pentafluorophenyl-6.10b-dihydro-4H,5aH-5-oxo-3,10c-diaza-2-azoniacyclopenta[c]fluorene tetrafluoroborate;(5aS,10bR)-5a,10b-Dihydro-2-(2,3,4,5,6-pentafluorophenyl)-4H,6H-indeno[2,1-b][1,2,4]triazolo[4,3-d][1,4]oxazinium Tetrafluoroborate;(1R,9S)-4-(2,3,4,5,6-Pentafluorophenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene;tetrafluoroborate;(5aS,10bR)-2-(Perfluorophenyl)-4,5a,6,10b-tetrahydro-2H-indeno[2,1-b][1,2,4]triazolo[4,3-d][1,4]oxazin-11-ium tetrafluoroborate;(5aS, 10bR)-(-)-5a,10b-Dihydro-2-(pentafluorophenyl)-4H,6H-indeno[2,1-b][1,2,4]triazolo[4,3-d][1,4]oxazinium tetrafluoroborate, min. 98%;DTXSID90458197;MFCD08459334;(5aS, 10bR)-(-)-5a,10b-Dihydro-2-(pentafluorophenyl)-4H,6H-indeno[2,1-b][1,2,4]trizolo[4,3-d][1,4]oxazinium tetrafluoroborate;D74611;(5aS, 10bR)-(-)-5a,10b-Dihydro-2-(pentafluorophenyl)-4H,6H-indeno[2,1-b][1,2,4]trizolo[4,3-d][1,4]oxazinium BF4

Chemical Property of 2-Pentafluorophenyl-6.10b-dihydro-4H,5aH-5-oxo-3,10c-diaza-2-azoniacyclopenta[c]fluorene tetrafluoroborate

Chemical Property:

• Melting Point: 235 °C (dec.)
• PSA: 30.93000
• LogP: 4.19960
• Storage Temp.: 2-8°C
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 1
• Exact Mass: 467.0851456
• Heavy Atom Count: 32
• Complexity: 576

Purity/Quality:

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

(5aS, 10bR)-(-)-5a,10b-Dihydro-2-(pentafluorophenyl)-4H,6H-indeno[2,1-b][1,2,4]triazolo[4,3-d][1,4]oxazinium tetrafluoroborate, min. 98% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: [B-](F)(F)(F)F.C1C2C(C3=CC=CC=C31)[N+]4=CN(N=C4CO2)C5=C(C(=C(C(=C5F)F)F)F)F
• Isomeric SMILES: [B-](F)(F)(F)F.C1[C@H]2[C@@H](C3=CC=CC=C31)[N+]4=CN(N=C4CO2)C5=C(C(=C(C(=C5F)F)F)F)F

Technology Process of 2-Pentafluorophenyl-6.10b-dihydro-4H,5aH-5-oxo-3,10c-diaza-2-azoniacyclopenta[c]fluorene tetrafluoroborate

There total 3 articles about 2-Pentafluorophenyl-6.10b-dihydro-4H,5aH-5-oxo-3,10c-diaza-2-azoniacyclopenta[c]fluorene 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: 68.0%

morpholin-2-one (4441-15-0) + orthoformic acid triethyl ester (122-51-0) + chlorobenzene (108-90-7) + pentafluorophenyl hydrazine (828-73-9) → 5a(S),10b(R)-5a,10b-dihydro-2-(pentafluorophenyl)-4H,6H-indeno[2,1-b][1,2,4]triazolo[4,3-d][1,4]oxazinium tetrafluoroborate (740816-14-2)

Guidance literature:

morpholin-2-one; With trimethoxonium tetrafluoroborate; In dichloromethane; at 20 ℃; Inert atmosphere;

pentafluorophenyl hydrazine; In dichloromethane; at 100 ℃; for 5h; under 2 Torr;

orthoformic acid triethyl ester; chlorobenzene; In dichloromethane; at 130 ℃; for 72h; Inert atmosphere;

Reference yield: 66.0%

C17H12F5N3O*BF4(1-)*H(1+) + orthoformic acid triethyl ester (122-51-0) → 5a(S),10b(R)-5a,10b-dihydro-2-(pentafluorophenyl)-4H,6H-indeno[2,1-b][1,2,4]triazolo[4,3-d][1,4]oxazinium tetrafluoroborate (740816-14-2)

Guidance literature:

In chlorobenzene; at 110 ℃; for 24h;

DOI:10.1021/jo050645n

Reference yield:

indeno[2,1-b]-1,4-oxazin-3(2H)-one,4,4a,9,9a-tetrahydro-,(4aR,9aS)- (862095-79-2) + trimethoxonium tetrafluoroborate (420-37-1) + orthoformic acid triethyl ester (122-51-0) + pentafluorophenyl hydrazine (828-73-9) → 5a(S),10b(R)-5a,10b-dihydro-2-(pentafluorophenyl)-4H,6H-indeno[2,1-b][1,2,4]triazolo[4,3-d][1,4]oxazinium tetrafluoroborate (740816-14-2)

Guidance literature:

indeno[2,1-b]-1,4-oxazin-3(2H)-one,4,4a,9,9a-tetrahydro-,(4aR,9aS)-; trimethoxonium tetrafluoroborate; In dichloromethane; at 20 ℃; Inert atmosphere;

pentafluorophenyl hydrazine; In dichloromethane; at 20 ℃; for 4h; Inert atmosphere;

orthoformic acid triethyl ester; In chlorobenzene; at 130 ℃; for 72h;

DOI:10.1002/0471264229.os087.37

upstream raw materials:

orthoformic acid triethyl ester

indeno[2,1-b]-1,4-oxazin-3(2H)-one,4,4a,9,9a-tetrahydro-,(4aR,9aS)-

trimethoxonium tetrafluoroborate

pentafluorophenyl hydrazine

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