2,2',4,4',5,5'-Hexabromodiphenyl ether

Base Information

• Chemical Name: 2,2',4,4',5,5'-Hexabromodiphenyl ether
• CAS No.: 68631-49-2
• Molecular Formula: C12H4Br6O
• Molecular Weight: 643.5836
• UNII: NX58WCQ511
• DSSTox Substance ID: DTXSID4030047
• Nikkaji Number: J201.390H
• Wikidata: Q27155450
• NCI Thesaurus Code: C184300
• Metabolomics Workbench ID: 47805
• ChEMBL ID: CHEMBL1568307
• Mol file: 68631-49-2.mol

Synonyms:2,2',4,4',5,5'-hexaBDE;2,2',4,4',5,5'-hexabrominated diphenyl ether;PBDE 153

Chemical Property of 2,2',4,4',5,5'-Hexabromodiphenyl ether

Chemical Property:

• Boiling Point: 471.1°Cat760mmHg
• Flash Point: 196.5°C
• PSA: 9.23000
• Density: 2.502g/cm³
• LogP: 8.05390
• Storage Temp.: 2-8°C
• XLogP3: 7.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 643.53009
• Heavy Atom Count: 19
• Complexity: 276

Purity/Quality:

2,2'',4,4'',5,5''-HexabromodiphenylEther ^*data from reagent suppliers

Safty Information:

• Pictogram(s): F; Xn; N
• Hazard Codes: F,Xn,N
• Statements: 11-38-50/53-65-67
• Safety Statements: 60-61-62-33-29-16-9

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=C(C(=CC(=C1Br)Br)Br)OC2=CC(=C(C=C2Br)Br)Br

Technology Process of 2,2',4,4',5,5'-Hexabromodiphenyl ether

There total 6 articles about 2,2',4,4',5,5'-Hexabromodiphenyl ether 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%

2,4,5-tribromophenol (14401-61-7) → 2,2',4,4',5,5'-hexabromobiphenyl ether (68631-49-2)

Guidance literature:

With silica-alumina; for 0.5h;

Reference yield: 69.0%

1,2,4-tribromobenzene (615-54-3) + 2,4,5-tribromophenol (14401-61-7) → 2,2',4,4',5,5'-hexabromobiphenyl ether (68631-49-2)

Guidance literature:

With montmorillonite K₁₀ Clay; for 1h; Microwave irradiation;

Reference yield: 12.0%

1-bromo-3-(3-bromophenoxy)benzene (6903-63-5) → 2,2',3,4,4'5'-hexabromodiphenyl ether (182677-30-1) + 2,2',3,3',4,4'-hexabromodiphenyl ether (182677-28-7) + 2,2',4,4',5,5'-hexabromobiphenyl ether (68631-49-2)

Guidance literature:

With bromine; iron; In tetrachloromethane; Heating;

upstream raw materials:

1-bromo-3-(3-bromophenoxy)benzene

3-Bromophenol

1,3-dibromobenzene

2,2',3,3',4,4',5,5',6,6'-Decabromodiphenyl ether