Basic information
- CAS
5436-43-1- Standard SMILES
Brc1ccc(Oc2ccc(Br)cc2Br)c(Br)c1- InChIKey
XYBSIYMGXVUVGY-UHFFFAOYSA-N- Molecular formula
- C12H6Br4O
- Average molar mass
- 485.79 g/mol
- Monoisotopic mass
- 481.71522
Overview
2,2',4,4'-Tetrabromodiphenyl ether is an aromatic ether and an organobromine compound.
Names & identifiers
- Preferred name
- Bde 47
- IUPAC
- 2,4-dibromo-1-(2,4-dibromophenoxy)benzene
- English name
- 2,2',4,4'-Tetrabromodiphenyl ether
- Molecular formula
- C12H6Br4O
- Molecular weight
- 485.79
Names & synonyms
5436-43-12,2',4,4'-Tetrabromodiphenyl etherBDE-47PBDE 47BDE 47PBDE-47Benzene, 1,1'-oxybis(2,4-dibromo-DTXSID30300562,2,4,4-tetrabromodiphenyl etherBenzene, 1,1'-oxybis[2,4-dibromo-0N97R5X10XNSC-21724
Show more names
BDE No 47NSC 21724PBDE No. 47PBDECONGENER472,2′,4,4′-TetraBDEC15898047 PBDENo. 47BDE No 47 solutionPBDE 47 50 μg/mL in Nonane
2,2',4,4'-tetrabromobiphenyl etherDTXCID1010056TBDP-etherRefChem:4400084,4'-Oxybis(1,3-dibromobenzene)2,4-dibromo-1-(2,4-dibromophenoxy)benzeneDIBROMOPHENYL ETHERC12H6Br4O
Database identifiers
- CAS
5436-43-1- PubChem CID
- 95170
- DTXSID
DTXSID3030056- ChEMBL
CHEMBL229760- ChEBI
CHEBI:81584
Properties
Computed structural properties
- XLogP
- 6.2
- Topological polar surface area
- 9.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 227
Experimental & physicochemical properties
PolymersPolybrominated diphenyl ether
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
PesticidesPesticide -> EPA IRIS
LogP6.81
Endocrine DisruptorsPotential endocrine disrupting compound
Melting Point82 - 82.5 °C
Physical DescriptionSolid
Collision Cross Section
169.2 Ų [M-Br+O]-
169.4 Ų [M]+ [CCS Type: TIMS, Method: calibration with PAHs]
162.52 Ų [M]+ [CCS Type: TW; Buffer gas: N2; Ionization: GC-APCI+]
Physicochemical properties
- Melting point
- 83 · 83-84℃ (ethanol )
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (3 of 3) of all reports.
Not Classified
Aggregated GHS information provided per 3 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Hazard Traits - Developmental Toxicity; Endocrine Toxicity; Hepatotoxicity and Digestive System Toxicity; Neurotoxicity; Reproductive Toxicity
Regulation (EC) No 178/2002 (amended)
Hazard Classes and CategoriesNot Classified
Toxicology
Target OrgansNervous
EPA IRIS Information
2,2',4,4'-Tetrabromodiphenyl ether (BDE-47)
Nervous
1 x 10 ^-4 mg/kg-day
RAIS Toxicity Values
0.0001
IRIS Current
Hazard Quotient Level 0.1 or Cancer Risk Level 1E-06
6.30e+00
8.20e+01
2.00e+00
1.00e+02
5.30e-02
1.00e-04
Hazard Quotient Level 3 or Cancer Risk Level 1E-04
1.90e+01
2.50e+02
6.00e+00
1.00e+02
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Applications
Uses2,4,2'',4''-Tetrabromodiphenyl Ether, is one of the Polybrominated di-Ph ethers (PBDEs), which are a new class of global, persistent, and toxic contaminants. It is used as Brominated flame retardants (BFRs) in various consumer products. One of the new POPs under the Stockholm Convention
Upstream & downstream products
Upstream raw materials
Suppliers72 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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