Basic information
- CAS
63387-28-0- Standard SMILES
Brc1cc(Oc2c(Br)c(Br)c(Br)c(Br)c2Br)c(Br)c(Br)c1Br- InChIKey
CYRHBNRLQMLULE-UHFFFAOYSA-N- Molecular formula
- C12HBr9O
- Average molar mass
- 880.3 g/mol
- Monoisotopic mass
- 871.26778
Overview
Nonabromodiphenyl ethers are organobromine compounds, as well as polybrominated diphenyl ethers containing four bromine atoms. Polybrominated diphenyl ethers (PBDEs) are flame-retardant man-made chemicals found in plastics used in a variety of consumer products to make them difficult to burn. PBDEs exist as mixtures of similar chemicals called congeners. Because they are mixed into plastics and foams rather than bound to them, PBDEs can leave the products that contain them and enter the environment. (L628)
Names & identifiers
- Preferred name
- 2,2',3,3',4,4',5,5',6-Nonabromodiphenyl ether
- IUPAC
- 1,2,3,4,5-pentabromo-6-(2,3,4,5-tetrabromophenoxy)benzene
- English name
- 2,2',3,3',4,4',5,5',6-nonabromodiphenylether
- Molecular formula
- C12HBr9O
- Molecular weight
- 880.27
Names & synonyms
63387-28-0BDE-206PBDE 2062,2',3,3',4,4',5,5',6-nonabromodiphenyl etherBDE2062O56GK0P1RBenzene, 1,2,3,4,5-pentabromo-6-(2,3,4,5-tetrabromophenoxy)-DTXSID30881107RefChem:854453DTXCID904233Nonabromodiphenyl ether1,2,3,4,5-pentabromo-6-(2,3,4,5-tetrabromophenoxy)benzene
Show more names
PBDE No. 206BDE No 206 solutionPBDE 206 50 μg/mL in Toluene2,2',3,3',4',5,5',6-Nonabromodiphenyl ether2,2',3,3',4,4',5,5',6-Nonabromodiphenylether2,3,4,5-Tetrabromophenyl(pentabromophenyl) ether(2,3,4,5-Tetrabromophenyl)(pentabromophenyl) etherPBDE206(2,2',3,3',4,4',5,5',6-NobromodiphenylEther)PBDE 206 (2,2',3,3',4,4',5,5',6-Nobromodiphenyl Ether)PBDE 206(2,2',3,3',4,4',5,5',6-Nonabromodiphenyl ether）
NonabromophenoxybenzeneNONABROMODIPHENYLETHERUNII-2O56GK0P1RBDE 20663936-56-1Nonabromodiphenyl oxidePENTABROMO(TETRABROMOPHENOXY)BENZENEEINECS 264-565-7
Properties
Computed structural properties
- XLogP
- 9.7
- Topological polar surface area
- 9.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 370
Experimental & physicochemical properties
PolymersPolybrominated diphenyl ether
PesticidesPesticide -> EPA IRIS
Collision Cross Section202.1 Ų [M-Br+O]-
Physicochemical properties
- Flash point
- -12 °C · -12 °C
- storage temp.
- 2 · 2-8°C
- solubility
- Chloroform (Slightly), Methanol (Slightly), THF (Slightly)
- form
- Solid
- color
- Off-White to Dark Red
- Henry's Law Constant
- 4.7 · 4.7×101 mol/(m3Pa) at 25℃, Long et al. (2017)
- InChI
- InChI=1S/C12HBr9O/c13-2-1-3(5(15)6(16)4(2)14)22-12-10(20)8(18)7(17)9(19)11(12)21/h1H
- InChIKey
- CYRHBNRLQMLULE-UHFFFAOYSA-N
- SMILES
- C1(Br)=C(OC2=CC(Br)=C(Br)C(Br)=C2Br)C(Br)=C(Br)C(Br)=C1Br
- FDA UNII
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
H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
P273, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 13 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Benzene, 1,2,3,4,5-pentabromo-6-(tetrabromophenoxy)-
S - indicates a substance that is identified in a final Significant New Use Rule.
Benzene, pentabromo(tetrabromophenoxy)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Other Safety InformationIMAP assessments - Benzene, pentabromo(tetrabromophenoxy)-: Environment tier I assessment
Hazard Classes and CategoriesAquatic Chronic 4 (100%)
Safety & protection
Minimum Risk LevelIntermediate Inhalation: 0.006 mg/m3 (L134)
Acute Oral: 0.03 mg/kg/day (L134)
Intermediate Oral: 0.007 mg/kg/day (L134)
Toxicology
Treatment
EYES: irrigate opened eyes for several minutes under running water. INGESTION: do not induce vomiting. Rinse mouth with water (never give anything by mouth to an unconscious person). Seek immediate medical advice. SKIN: should be treated immediately by rinsing the affected parts in cold running water for at least 15 minutes, followed by thorough washing with soap and water. If necessary, the person should shower and change contaminated clothing and shoes, and then must seek medical attention. INHALATION: supply fresh air. If required provide artificial respiration.
Chemistry & industry
Pharmacology
Metabolism/Metabolites
Polybrominated biphenyls can be absorbed through oral, inhalation, and dermal routes. Once in the body they distribute throughout and bioaccumulate in the blood, breast milk, and adipose tissue. The extent of PBDE metabolism depends on the degree of bromination. Metabolism is believed to involve debromination and methylation, resulting in phenolic metabolites. Metabolized and unmetabolized PDBE compounds are excreted mainly in the faeces. (L628, L881)
Uses & manufacturing
Uses
Polybrominated diphenyl ethers (PBDEs) are flame-retardant chemicals found in plastics used in a variety of consumer products to make them difficult to burn. Because they are mixed into plastics and foams rather than bound to them, PBDEs can leave the products that contain them and enter the environment. (L628)
General Manufacturing InformationBenzene, 1,2,3,4,5-pentabromo-6-(tetrabromophenoxy)-: ACTIVE
Applications
Uses1,2,3,4,5-Pentabromo-6-(2,3,4,5-tetrabromophenoxy)benzene is a polybrominated diphenyl ethers (PBDEs) found as a contaminant in soil.
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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