2,2',3,4,4'-Pentabromodiphenyl ether

HCID 177368CAS 182346-21-0

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Basic information

Standard SMILES: Brc1ccc(Oc2ccc(Br)c(Br)c2Br)c(Br)c1
InChIKey: DMLQSUZPTTUUDP-UHFFFAOYSA-N
Molecular formula: C12H5Br5O
Average molar mass: 564.691 g/mol
Monoisotopic mass: 559.62572528

Names & identifiers

Preferred name: 2,2',3,4,4'-Pentabromodiphenyl ether
IUPAC: 1,2,3-Tribromo-4-(2,4-dibromophenoxy)benzene
English name: 2,2',3,4',4-PENTABDE
Molecular formula: C12H5Br5O
Molecular weight: 564.69

Names & synonyms

BDE-855-PBDEPBDE 85BDE NO 85PBDE No. 85bde no 85solution2,2',3,4',4-PENTABDEPBDE 85 50 μg/mL in Nonane22344PENTABROMINATEDDIPHENYLETHER2,2',3,4,4'-PENTABROMODIPHENYL ETER

Database identifiers

CAS: 182346-21-0
PubChem CID: 177368
DTXSID: DTXSID4052685
ChEBI: CHEBI:138064
UNII: FGO8T80EZ5
EC Number: 621-547-7
Nikkaji: J776.186D

Properties

Physicochemical properties

Melting point: 123 · 123-124 °C(Solv: ethyl ether (60-29-7))
Boiling point: 439.3 · 439.3±45.0 °C(Predicted)
Density: 2.343 · 2.343±0.06 g/cm3(Predicted)
Flash point: -12 °C · -12 °C
storage temp.: 2 · 2-8°C
Henry's Law Constant: 9.1 · 9.1×100 mol/(m3Pa) at 25℃, Tittlemier et al. (2002)
Major Application: environmental
InChI: InChI=1S/C12H5Br5O/c13-6-1-3-9(8(15)5-6)18-10-4-2-7(14)11(16)12(10)17/h1-5H
InChIKey: DMLQSUZPTTUUDP-UHFFFAOYSA-N
SMILES: C1(Br)=CC=C(OC2=CC=C(Br)C=C2Br)C(Br)=C1Br
FDA UNII: 8 T80EZ5 · FGO8T80EZ5
EPA Substance Registry System: 1 · Benzene, 1,2,3-tribromo-4-(2,4-dibromophenoxy)- (182346-21-0)
UNSPSC Code: 41116107 · 41116107
NACRES: 24 · NA.24
Symbol(GHS): 2 · GHS02,GHS07,GHS08,GHS09
Signal word: Danger
Hazard statements: 225 · H225-H304-H315-H336-H410
Precautionary statements: 210 · P210-P261-P273-P301+P310-P331-P501
target organs: Central nervous system
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: F,Xn,N
Risk Statements: 11 · 11-38-50/53-65-67
Safety Statements: 60 · 60-61-62-33-29-16-9
RIDADR: 1262 · UN 1262 3/PG 2
WGK Germany: 2 · 2
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 1 Aquatic · Aquatic Acute 1Aquatic Chronic 1Asp. Tox. 1Flam. Liq. 2Skin Irrit. 2STOT SE 3

Safety & regulation

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 2
ridadr: UN 1262 3/PG 2
risk_code: 11-38-50/53-65-67
Signal word: Danger
Symbol(GHS): GHS02,GHS07,GHS08,GHS09
hazard_code: F,Xn,N
safety_code: 60-61-62-33-29-16-9
Storage Class: 3 - Flammable liquids
target organs: Central nervous system
Hazard statements: H225-H304-H315-H336-H410
Hazard Classifications: Aquatic Acute 1Aquatic Chronic 1Asp. Tox. 1Flam. Liq. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P210-P261-P273-P301+P310-P331-P501

Chemistry & industry

Applications

UsesBDE 85 is a polybrominated di-phenyl ether (PBDE) that is used as flame retardant in plastics and textile materials. It can be found in the adipose tissue, plasma, and human milk.

Suppliers15 total

江苏智芯廷科技有限公司18221391031 · [email protected]

Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]

上海艾梯西生物科技有限公司18721763493

上海稳同科技有限公司02151600108 13062666369 · [email protected]

梯尔希（南京）药物研发有限公司18012923235 · [email protected]

Additional notes

DefinitionChEBI: 2,4-dibromophenyl 2,3,4-tribromophenyl ether is a polybromodiphenyl ether that is diphenyl ether in which the hydrogens at the 2, 3, 4, 2', and 4' positions have been replaced by bromines.

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