Basic information
- CAS
4596-98-9- Standard SMILES
CCN(C(=O)N(CC)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]- InChIKey
GZRUZYZDXWDVPQ-UHFFFAOYSA-N- Molecular formula
- C17H16N6O9
- Average molar mass
- 448.3 g/mol
- Monoisotopic mass
- 448.09787611
Names & identifiers
- Preferred name
- 1,3-Bis(2,4-dinitrophenyl)-1,3-diethylurea
- IUPAC
- 1,3-bis(2,4-dinitrophenyl)-1,3-diethylurea
- English name
- 1,3-bis(2,4-dinitrophenyl)-1,3-diethylurea
- Molecular formula
- C17H16N6O9
- Molecular weight
- 448.34
Names & synonyms
1,3-Bis(2,4-dinitrophenyl)-1,3-diethylurea4596-98-9EINECS 224-996-3DTXSID90196668GZRUZYZDXWDVPQ-UHFFFAOYSA-NNS00031573N,N'-Bis(2,4-dinitrophenyl)-N,N'-diethylureaN,N'-Diethyl-N,N'-bis(2,4-dinitrophenyl)ureaUrea, N,N'-bis(2,4-dinitrophenyl)-N,N'-diethyl-
Database identifiers
- CAS
4596-98-9- PubChem CID
- 78347
- DTXSID
DTXSID90196668- EC Number
- 224-996-3
- Nikkaji
- J297.841E
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 207 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 4
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 683
Physicochemical properties
- Melting point
- 177 · 177-178 °C(Solv: ethyl ether (60-29-7))
- Boiling point
- 629.4 · 629.4±55.0 °C(Predicted)
- Density
- 1.56 · 1.560±0.06 g/cm3(Predicted)
- pka
- -6.97 · -6.97±0.50(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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