Basic information
- CAS
68631-49-2- Standard SMILES
Brc1cc(Br)c(Oc2cc(Br)c(Br)cc2Br)cc1Br- InChIKey
RZXIRSKYBISPGF-UHFFFAOYSA-N- Molecular formula
- C12H4Br6O
- Average molar mass
- 643.6 g/mol
- Monoisotopic mass
- 637.53624
Overview
2,2',4,4',5,5'-Hexabromodiphenyl ether is an aromatic ether and an organobromine compound.
Names & identifiers
- Preferred name
- Bde 153
- IUPAC
- 1,2,4-tribromo-5-(2,4,5-tribromophenoxy)benzene
- English name
- 2,2',4,4',5,5'-Hexabromodiphenyl ether
- Molecular formula
- C12H4Br6O
- Molecular weight
- 643.58
Names & synonyms
2,2',4,4',5,5'-Hexabromodiphenyl ether68631-49-2PBDE 153BDE 153BDE-153DTXSID4030047NX58WCQ511Benzene, 1,1'-oxybis(2,4,5-tribromo-DTXCID2010047CHEBI:81534Benzene, 1,1'-oxybis[2,4,5-tribromo-RefChem:785893
Show more names
PBDE-1532,2′,4,4′,5,5′-HexaBDEBDE No 153 solutionPBDE 153 50 μg/mL in Nonane2,2',4,4',5,5'-Hexabromodiphenyl ether,BDE 153
1,2,4-tribromo-5-(2,4,5-tribromophenoxy)benzene1,1'-oxybis(2,4,5-tribromobenzene)2,2,4,4,5,5-Hexabromodiphenyl etherUNII-NX58WCQ511PBDE No. 153Benzene, 1,1'-oxybis[2,4,5-tribromo-; 1,1'-Oxybis[2,4,5-tribromobenzene]; 2,2',4,4',5,5'-Hexabromodiphenyl ether; BDE 153; PBDE 153; 2,2',4,4',5,5'-HexaBDEMLS001065604BDE153
Database identifiers
- CAS
68631-49-2- PubChem CID
- 155166
- DTXSID
DTXSID4030047- ChEMBL
CHEMBL1568307- ChEBI
CHEBI:81534
Properties
Computed structural properties
- XLogP
- 7.6
- Topological polar surface area
- 9.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 276
Experimental & physicochemical properties
PolymersPolybrominated diphenyl ether
PesticidesPesticide -> EPA IRIS
LogP7.9
Melting Point157.6 °C
Physical DescriptionSolid
Collision Cross Section
185 Ų [M]+ [CCS Type: TIMS, Method: calibration with PAHs]
179.26 Ų [M+H]+ [CCS Type: TW; Buffer gas: N2; Ionization: GC-APCI+]
182.9 Ų [M-Br+O]-
Physicochemical properties
- Boiling point
- 453 °C · 453 °C
- Density
- 2.502 · 2.502±0.06 g/cm3(Predicted)
- Flash point
- -12 °C · -12 °C
- storage temp.
- 2 · 2-8°C
- solubility
- Chloroform (Sparingly), Ethyl Acetate (Slightly)
- form
- Solid
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',5,5'-Hexabromodiphenyl ether (BDE-153)
Nervous
2 x 10 ^-4 mg/kg-day
RAIS Toxicity Values
0.0002
IRIS Current
Hazard Quotient Level 0.1 or Cancer Risk Level 1E-06
1.30e+01
1.60e+02
4.00e+00
2.00e-01
2.00e-04
Volatile
Hazard Quotient Level 3 or Cancer Risk Level 1E-04
3.80e+01
4.90e+02
1.20e+01
2.00e-01
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Applications
Uses2,2',4,4',5,5'-Hexabromodiphenyl Ether is a polybrominated diphenyl ether (PBDE) used as a flame retardant. One of the new POPs under the Stockholm Convention
General DescriptionBDE No 153 is a contaminant, which can also be commercially used as a flame retardant additive in building materials, textiles, plastics, and electronic equipment.
Suppliers10 total
艾吉析科技（上海）有限公司17717235263 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
上海稳同科技有限公司02151600108 13062666369 · [email protected]
天津阿尔塔科技有限公司022-65378550-8551 · [email protected]
TLC梯尔希（南京）药物研发有限公司18012923235 · [email protected]
广东翁江化学试剂有限公司0751-2886766 13927870850 · [email protected]
ATK CHEMICAL COMPANY LIMITED+undefined-21-51877795 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
青岛腾龙微波科技有限公司0532-83818797 17669478191 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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