Basic information
- CAS
117929-13-2- Standard SMILES
O=[N+]([O-])c1cc2c3c(c1)CCc1cc([N+](=O)[O-])cc(c1-3)CC2- InChIKey
NHUOEGBUOIDRLN-UHFFFAOYSA-N- Molecular formula
- C16H12N2O4
- Average molar mass
- 296.28 g/mol
- Monoisotopic mass
- 296.07970687
Names & identifiers
- Preferred name
- 2,7-Dinitro-4,5,9,10-tetrahydropyrene
- IUPAC
- 2,7-dinitro-4,5,9,10-tetrahydropyrene
- English name
- 2,7-DINITRO-4,5,9,10-TETRAHYDROPYRENE
- Molecular formula
- C16H12N2O4
- Molecular weight
- 296.28
Names & synonyms
2,7-Dinitro-4,5,9,10-tetrahydropyrene117929-13-2CCRIS 33784,5,9,10-Tetrahydro-2,7-dinitropyrenePyrene, 4,5,9,10-tetrahydro-2,7-dinitro-CHEMBL165811DTXSID209225784,5,9,10-tetrahydro-2,7-dinitro-Pyrene
Database identifiers
- CAS
117929-13-2- PubChem CID
- 147229
- DTXSID
DTXSID20922578- ChEMBL
CHEMBL165811
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 91.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 414
Physicochemical properties
- Melting point
- 300 °C · >300 °C(Solv: hexane (110-54-3); benzene (71-43-2))
- Boiling point
- 437.88 °C · 437.88°C (rough estimate)
- Density
- 1.2288 · 1.2288 (rough estimate)
- refractive index
- 1.58 · 1.5800 (estimate)
Chemistry & industry
Suppliers2 total
吉林中科研伸科技有限公司18143011203 · [email protected]
Jilin Chinese Academy of Sciences-yanshen Technology18143011203 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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