Basic information
- CAS
110999-45-6- Standard SMILES
Brc1cc2c(c(Br)c1Br)Oc1cc(Br)c(Br)c(Br)c1O2- InChIKey
QHJJFBHAYBGEDA-UHFFFAOYSA-N- Molecular formula
- C12H2Br6O2
- Average molar mass
- 657.6 g/mol
- Monoisotopic mass
- 651.5155
Names & identifiers
- Preferred name
- 1,2,3,6,7,8-Hexabromodibenzo-p-dioxin
- IUPAC
- 1,2,3,6,7,8-hexabromodibenzo-p-dioxin
- English name
- 1,2,3,6,7,8-Hexabromodibenzo-para-dioxin
- Molecular formula
- C12H2Br6O2
- Molecular weight
- 657.57
Names & synonyms
1,2,3,6,7,8-Hexabromodibenzo-p-dioxin110999-45-61,2,3,6,7,8-hexabromo-dibenzo-p-dioxin1,2,3,6,7,8-hexabromooxanthreneDibenzo(b,e)(1,4)dioxin, 1,2,3,6,7,8-hexabromo-DTXSID0073794QHJJFBHAYBGEDA-UHFFFAOYSA-NNS001246701,2,3,6,7,8-HxBDD1,2,3,6,7,8-Hexabromodibenzo-para-dioxin1,2,3,6,7,8-Hexabromodibenzo[b,e][1,4]dioxinDibenzo[b,e][1,4]dioxin, 1,2,3,6,7,8-hexabromo-
Database identifiers
- CAS
110999-45-6- PubChem CID
- 86301
- DTXSID
DTXSID0073794- Nikkaji
- J373.780B
Properties
Computed structural properties
- 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
- 545.7 · 545.7±50.0 °C(Predicted)
- Density
- 2.681 · 2.681±0.06 g/cm3(Predicted)
- EPA Substance Registry System
- 1 · 1,2,3,6,7,8-Hexabromodibenzo-p-dioxin (110999-45-6)
Chemistry & industry
Suppliers1 total
热耳科技（上海）有限公司021-64400900 15800436310 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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