1,2,3,4,7,8-Hexabromodibenzo-p-dioxin
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Basic information
- CAS
110999-44-5- Standard SMILES
Brc1cc2c(cc1Br)Oc1c(Br)c(Br)c(Br)c(Br)c1O2- InChIKey
JGZILVYVJLWSIH-UHFFFAOYSA-N- Molecular formula
- C12H2Br6O2
- Average molar mass
- 657.6 g/mol
- Monoisotopic mass
- 651.5155
Names & identifiers
- Preferred name
- 1,2,3,4,7,8-Hexabromodibenzo-p-dioxin
- IUPAC
- 1,2,3,4,7,8-hexabromodibenzo-p-dioxin
- English name
- 1,2,3,4,7,8-HEXABROMODIBENZO-PARA-DIOXIN
- Molecular formula
- C12H2Br6O2
- Molecular weight
- 657.57
Names & synonyms
1,2,3,4,7,8-Hexabromodibenzo-p-dioxinDTXSID5073793Dibenzo(b,e)(1,4)dioxin, 1,2,3,4,7,8-hexabromo-RefChem:214373DTXCID9033185110999-44-51,2,3,4,7,8-hexabromo-dibenzo-p-dioxin1,2,3,4,7,8-hexabromooxanthrene1,2,3,4,7,8-HEXABROMODIBENZO-PARA-DIOXINJGZILVYVJLWSIH-UHFFFAOYSA-NNS001225151,2,3,4,7,8-HxBDD
Show more names
1,2,3,4,7,8-Hexabromodibenzo[b,e][1,4]dioxinDibenzo[b,e][1,4]dioxin, 1,2,3,4,7,8-hexabromo-
Database identifiers
- CAS
110999-44-5- PubChem CID
- 86300
- DTXSID
DTXSID5073793- Nikkaji
- J373.781K
Properties
Computed structural propertiesFilling in
- XLogP
- 7.2
- Topological polar surface area
- 18.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 338
Experimental & physicochemical properties
Collision Cross Section183.9 Ų [M]+ [CCS Type: TIMS, Method: calibration with PAHs]
Physicochemical properties
- Boiling point
- 542 · 542.0±50.0 °C(Predicted)
- Density
- 2.681 · 2.681±0.06 g/cm3(Predicted)
- EPA Substance Registry System
- 1 · 1,2,3,4,7,8-Hexabromodibenzo-p-dioxin (110999-44-5)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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