1,3-Dinitrobenzo(e)pyrene
Basic information
- CAS
134874-62-7- Standard SMILES
O=[N+]([O-])c1cc([N+](=O)[O-])c2c3ccccc3c3cccc4ccc1c2c43- InChIKey
RNDDJWKCHWDEDA-UHFFFAOYSA-N- Molecular formula
- C20H10N2O4
- Average molar mass
- 342.3 g/mol
- Monoisotopic mass
- 342.0640568
Names & identifiers
- Preferred name
- 1,3-Dinitrobenzo(e)pyrene
- IUPAC
- 6,8-dinitrobenzo[e]pyrene
- English name
- 1,3-Dinitro-benzo(E)pyrene
- Molecular formula
- C20H10N2O4
- Molecular weight
- 342.3
Names & synonyms
134874-62-71,3-Dinitrobenzo(e)pyrene1,3-dinitrobenzo[e]pyrene6,8-dinitrobenzo[e]pyrene1,3-dinitro-benzo(e)pyreneCCRIS 8056Benzo(e)pyrene, 1,3-dinitro-NIOSH/DJ5093000DTXSID90159016DJ50930000Benzo[e]pyrene, 1,3-dinitro-
Database identifiers
- CAS
134874-62-7- PubChem CID
- 154452
- DTXSID
DTXSID90159016- Nikkaji
- J2.159.961A
Properties
Computed structural properties
- XLogP
- 5.4
- Topological polar surface area
- 91.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 600
Physicochemical properties
- Boiling point
- 577.3 · 577.3±30.0 °C(Predicted)
- Density
- 1.557 · 1.557±0.06 g/cm3(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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