Roflurane

Base Information

• Chemical Name: Roflurane
• CAS No.: 679-90-3
• Molecular Formula: C3H4 Br F3 O
• Molecular Weight: 192.963
• UNII: QP8Q61T44L
• DSSTox Substance ID: DTXSID00862367
• Nikkaji Number: J7.092K
• Wikipedia: Roflurane
• Wikidata: Q21098852
• NCI Thesaurus Code: C152239
• ChEMBL ID: CHEMBL2105826
• Mol file: 679-90-3.mol

Synonyms:ROFLURANE;679-90-3;2-Bromo-1,1,2-Trifluoro-1-methoxyethane;Rofluran;Rofluranum;Roflurano;DA 893;Roflur;Roflurane [USAN:INN];Ethane, 2-bromo-1,1,2-trifluoro-1-methoxy-;DA-893;UNII-QP8Q61T44L;QP8Q61T44L;2-Bromo-1,1,2-trifluoroethyl methyl ether;(2-Brom-1,1,2-trifluoroethyl)-methylether;2-Bromo-1,1,2-trifluoro-ethyl methyl ether;Ether, 2-bromo-1,1,2-trifluoroethyl methyl;ROFLURANE [INN];Roflurane (USAN/INN);ROFLURANE [USAN];SCHEMBL591092;C3-H4-Br-F3-O;CHEMBL2105826;DTXSID00862367;AKOS006272242;1,1,2-trifluoro-2-bromoethyl methyl ether;D05745;Q21098852

Chemical Property of Roflurane

Chemical Property:

• Vapor Pressure: 72.8mmHg at 25°C
• Boiling Point: 87°C at 760 mmHg
• PSA: 9.23000
• Density: 1.687g/cm³
• LogP: 1.91610
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 191.93976
• Heavy Atom Count: 8
• Complexity: 76.9

Purity/Quality:

99% ^*data from raw suppliers

2-BROMO-1,1,2-TRIFLUORO-1-METHOXYETHANE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(C(F)Br)(F)F

Technology Process of Roflurane

There total 4 articles about Roflurane 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:

(E/Z)-1,2-dibromo-1,2-difluoroethylene (359-21-7) + sodium methylate (124-41-4) → Methyl dimethoxyacetate (89-91-8) + methyl 2-bromo-2-fluoroacetate (684-89-9) + bromo-2-trifluoro-1,1,2-ethyl-methyl ether (679-90-3) + 1,1-difluoro-1,2,2-trimethoxyethane + (E)-1-Bromo-1,2-difluoro-2-methoxy-ethene + (Z)-1-Bromo-1,2-difluoro-2-methoxy-ethene

Guidance literature:

In methanol; at 70 - 80 ℃; for 8h; Product distribution;

DOI:10.1021/jo00064a036

Reference yield:

methanol (67-56-1) + 1-bromo-1,2,2-trifluoroethene (598-73-2,55157-25-0) → bromo-2-trifluoro-1,1,2-ethyl-methyl ether (679-90-3)

Guidance literature:

With sodium;

DOI:10.1021/jo01076a033

Reference yield:

1-bromo-1,2,2-trifluoroethene (598-73-2,55157-25-0) + methanolate (3315-60-4) → Methyl-1,1,2-trifluor-2,2-dibromethyl-ether (37021-41-3) + bromo-2-trifluoro-1,1,2-ethyl-methyl ether (679-90-3) + (E)-1-Bromo-1,2-difluoro-2-methoxy-ethene + (Z)-1-Bromo-1,2-difluoro-2-methoxy-ethene

Guidance literature:

In tetrahydrofuran; for 4h; Ambient temperature;

DOI:10.1016/S0022-1139(00)81976-4

upstream raw materials:

methanol

1-bromo-1,2,2-trifluoroethene

(E/Z)-1,2-dibromo-1,2-difluoroethylene

sodium methylate

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