Octabromodibenzo-P-dioxin
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Basic information
- CAS
2170-45-8- Standard SMILES
Brc1c(Br)c(Br)c2c(c1Br)Oc1c(Br)c(Br)c(Br)c(Br)c1O2- InChIKey
XAHTWKGGNHXJRP-UHFFFAOYSA-N- Molecular formula
- C12Br8O2
- Average molar mass
- 815.4 g/mol
- Monoisotopic mass
- 807.33652604
Names & identifiers
- Preferred name
- Octabromodibenzo-P-dioxin
- IUPAC
- 1,2,3,4,6,7,8,9-octabromodibenzo-p-dioxin
- English name
- OCTABROMIDIBENZO-PARA-DIOXIN
- Molecular formula
- C12Br8O2
- Molecular weight
- 815.36
Names & synonyms
OCTABROMODIBENZO-P-DIOXIN2170-45-81,2,3,4,6,7,8,9-octabromodibenzo-p-dioxinOctabromo-dibenzo-p-dioxinOCTABROMOOXANTHRENECCRIS 7512SCHEMBL29351237DTXSID70176089XAHTWKGGNHXJRP-UHFFFAOYSA-NNS00126541OCTABROMODIBENZO-PARA-DIOXINOCTABROMIDIBENZO-PARA-DIOXIN
Show more names
Dibenzo[b,e][1,4]dioxin, 1,2,3,4,6,7,8,9-octabromo-
Database identifiers
- CAS
2170-45-8- PubChem CID
- 16579
- DTXSID
DTXSID70176089- Nikkaji
- J1.402.197C
Properties
Computed structural propertiesFilling in
- XLogP
- 8.6
- Topological polar surface area
- 18.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 354
Experimental & physicochemical properties
SpringerMaterials PropertiesBoiling point
Collision Cross Section192.9 Ų [M]+ [CCS Type: TIMS, Method: calibration with PAHs]
Physicochemical properties
- Henry's Law Constant
- 5.1 · 5.1×101 mol/(m3Pa) at 25℃, Ebert et al. (2023)
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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