1-Bromo-2,3,3,4,5,6,6-heptafluorocyclohexa-1,4-diene

Base Information

• Chemical Name: 1-Bromo-2,3,3,4,5,6,6-heptafluorocyclohexa-1,4-diene
• CAS No.: 57113-81-2
• Molecular Formula: C6BrF7
• Molecular Weight: 284.959
• DSSTox Substance ID: DTXSID00507261
• Wikidata: Q82363382
• Mol file: 57113-81-2.mol

Synonyms:1-Bromo-2,3,3,4,5,6,6-heptafluorocyclohexa-1,4-diene;57113-81-2;DTXSID00507261;IBWVAXIZHBJZNV-UHFFFAOYSA-N;1-Bromo-2,3,3,4,5,6,6-heptafluoro-cyclohexa-1,4-diene

Chemical Property of 1-Bromo-2,3,3,4,5,6,6-heptafluorocyclohexa-1,4-diene

Chemical Property:

• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 0
• Exact Mass: 283.90716
• Heavy Atom Count: 14
• Complexity: 340

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1(=C(C(C(=C(C1(F)F)F)Br)(F)F)F)F

Technology Process of 1-Bromo-2,3,3,4,5,6,6-heptafluorocyclohexa-1,4-diene

There total 11 articles about 1-Bromo-2,3,3,4,5,6,6-heptafluorocyclohexa-1,4-diene 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: 81.0%

bromopentafluorobenzene (344-04-7) → 2,3,3,4,5,6,6-heptafluoro-1-bromo-cyclohexa-1,4-diene (57113-81-2)

Guidance literature:

With xenon difluoride; boron trifluoride; In dichloromethane; at 25 ℃; for 0.5h;

DOI:10.1021/jo00315a014

Reference yield: 46.0%

Pentafluorobenzene (363-72-4) → bromopentafluorobenzene (344-04-7) + 3-H-pentafluoro-2,5-cyclohexadien-1-one (60890-52-0) + 2,3,3,4,5,6,6-heptafluoro-1-bromo-cyclohexa-1,4-diene (57113-81-2)

Guidance literature:

With bromine trifluoride; boron trifluoride; In fluorosulfonylchloride; at -90 - -80 ℃; for 0.333333h;

DOI:10.1016/S0022-1139(00)81280-4

Reference yield: 45.0%

potassium perfluorophenyltrifluoroborate → bromopentafluorobenzene (344-04-7) + 2,3,3,4,5,6,6-heptafluoro-1-bromo-cyclohexa-1,4-diene (57113-81-2) + 1-bromo nonafluoro cyclohexene (4933-59-9) + bis(pentafluorophenyl)bromonium tetrafluoroborate

Guidance literature:

With bromine trifluoride; hydrogen fluoride; at -40 - -30 ℃; Inert atmosphere;

DOI:10.1016/j.jfluchem.2010.06.006

upstream raw materials:

bromopentafluorobenzene

Pentafluorobenzene

2,3,4,5,6-pentafluorophenyldifluorobromane

perfluorohexyldifluoroborane