Basic information
- CAS
110999-47-8- Standard SMILES
Brc1cc2c(c(Br)c1Br)Oc1c(Br)c(Br)c(Br)c(Br)c1O2- InChIKey
FPCROEVBHPWKPI-UHFFFAOYSA-N- Molecular formula
- C12HBr7O2
- Average molar mass
- 736.5 g/mol
- Monoisotopic mass
- 729.42602
Names & identifiers
- Preferred name
- 1,2,3,4,6,7,8-Heptabromodibenzo-p-dioxin
- IUPAC
- 1,2,3,4,6,7,8-heptabromodibenzo-p-dioxin
Names & synonyms
1,2,3,4,6,7,8-Heptabromodibenzo-p-dioxin110999-47-81,2,3,4,6,7,8-heptabromo-dibenzo-dioxin103456-43-51,2,3,4,6,7,8-heptabromooxanthreneDTXSID2074245Dibenzo(b,e)(1,4)dioxin, 1,2,3,4,6,7,8-heptabromo-FPCROEVBHPWKPI-UHFFFAOYSA-N
Database identifiers
- CAS
110999-47-8- PubChem CID
- 183151
- DTXSID
DTXSID2074245- Nikkaji
- J1.128.774C
Properties
Computed structural properties
- XLogP
- 7.9
- Topological polar surface area
- 18.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 400
Experimental & physicochemical properties
Collision Cross Section188.7 Ų [M]+ [CCS Type: TIMS, Method: calibration with PAHs]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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