Grundinformationen
- Standard-SMILES
Brc1ccc(Oc2c(Br)cc(Br)cc2Br)c(Br)c1- InChIKey
NSKIRYMHNFTRLR-UHFFFAOYSA-N- Summenformel
- C12H5Br5O
- Durchschnittliche Molmasse
- 564,7 g/mol
- Monoisotopische Masse
- 559,62572528
Überblick
2,4-dibromophenyl 2,4,6-tribromophenyl ether is a polybromodiphenyl ether that is diphenyl ether in which the hydrogens at the 2, 4, 6, 2', and 4' positions have been replaced by bromines.
Namen und Bezeichner
- Bevorzugter Name
- Bde 100
- IUPAC
- 1,3,5-tribromo-2-(2,4-dibromophenoxy)benzene
- Englischer Name
- 2,2',4,4',6-Pentabromodiphenyl ether
- Summenformel
- C12H5Br5O
- Molmasse
- 564.69
Namen und Synonyme
189084-64-82,2',4,4',6-pentabromodiphenyl etherBDE 100YW2W2K0A6UDTXSID4052689Benzene, 1,3,5-tribromo-2-(2,4-dibromophenoxy)-RefChem:440007DTXCID80312871,3,5-Tribromo-2-(2,4-dibromophenoxy)benzenePBDE 100BDE-100BDE100
Weitere Namen anzeigen
2,2′,4,4′,6-PentaBDEBDE No 100 solutionPBDE 100 50 μg/mL in Nonane22446PENTABROMOBIPHENYLETHER22446PENTABROMINATEDDIPHENYLETHER2,2',4,4',6-PentabromodiphenylEther
2,4-Dibromophenyl 2,4,6-Tribromophenyl Ether22'44'6-Pentabromodiphenyl Ether2,2',4,4',6-Pentabromodiphenyl ethe2,2,4,4,6-Pentabromodiphenyl etherPBDE-100UNII-YW2W2K0A6UPBDE100PBDE No. 100
Datenbank-Bezeichner
- CAS
189084-64-8- PubChem CID
- 154083
- DTXSID
DTXSID4052689- ChEBI
CHEBI:138065- UNII
- YW2W2K0A6U
- EC Number
- 690-350-6
- Nikkaji
- J952.365K
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 6,9
- Polarare Oberfläche (TPSA)
- 9,2 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 1
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 18
- Formalladung
- 0
- Komplexität
- 265
Experimentelle und physikochemische Eigenschaften
PolymersPolybrominated diphenyl ether
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
LogP7.24
Melting Point97 - 98 °C
Physical DescriptionSolid
Collision Cross Section
175.9 Ų [M]+ [CCS Type: TIMS, Method: calibration with PAHs]
169.79 Ų [M+H]+ [CCS Type: TW; Buffer gas: N2; Ionization: GC-APCI+]
174.8 Ų [M-Br+O]-
Physikochemische Eigenschaften
- Schmelzpunkt
- 97 · 97-98 °C(Solv: tetrahydrofuran (109-99-9); acetonitrile (75-05-8))
- Siedepunkt
- 434 °C · 434 °C
- Dichte
- 2.343 · 2.343±0.06 g/cm3(Predicted)
- Flammpunkt
- -12 °C · -12 °C
- storage temp.
- 2 · 2-8°C
- Löslichkeit
- Chloroform (Sparingly), DMSO (Slightly), Methanol (Slightly, Heated)
- Aggregatzustand
- Solid
- Farbe
- White to Off-White Waxy
- Henry's Law Constant
- 3.6 · 3.6×100 mol/(m3Pa) at 25℃, Long et al. (2017)
- Major Application
- environmental
- InChI
- 1S/C12H5Br5O/c13-6-1-2-11(8(15)3-6)18-12-9(16)4-7(14)5-10(12)17/h1-5H
- InChIKey
- NSKIRYMHNFTRLR-UHFFFAOYSA-N
- SMILES
- Brc1ccc(Oc2c(Br)cc(Br)cc2Br)c(Br)c1
- EPA chemische Informationen
- 1 · Benzene, 1,3,5-tribromo-2-(2,4-dibromophenoxy)- (189084-64-8)
Sicherheit und Regulatorisches
GHS-Klassifizierung
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.
Gefahrenhinweise
Regulatory InformationHazard Traits - Developmental Toxicity; Endocrine Toxicity; Hepatotoxicity and Digestive System Toxicity; Neurotoxicity; Reproductive Toxicity
Hazard Classes and CategoriesNot Classified
Sicherheitsdaten
- wgk
- 2
- ridadr
- UN 1262 3/PG 2
- risk_code
- 11-38-50/53-65-67
- hazard_code
- F,Xn,N
- safety_code
- 60-61-62-33-29-16-9
- Speicherklasse
- 3 - Flammable liquids
- Hazard Classifications
- Aquatic Acute 1Aquatic Chronic 1Asp. Tox. 1Flam. Liq. 2Skin Irrit. 2STOT SE 3
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsMembrane
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