1,2-Dinitroethane
Basic information
- CAS
7570-26-5- Standard SMILES
O=[N+]([O-])CC[N+](=O)[O-]- InChIKey
UXGRXJVMQSSUGS-UHFFFAOYSA-N- Molecular formula
- C2H4N2O4
- Average molar mass
- 120.06 g/mol
- Monoisotopic mass
- 120.01710661
Names & identifiers
- Preferred name
- 1,2-Dinitroethane
- IUPAC
- 1,2-dinitroethane
- English name
- 1,2-Dinitroethane
- Molecular formula
- C2H4N2O4
- Molecular weight
- 120.06
Names & synonyms
1,2-DINITROETHANEEthane, 1,2-dinitro-7570-26-5DTXSID50226612RefChem:1052306DTXCID801491031,2-Dinitroethane [Forbidden]1,2-dinitro-ethaneSCHEMBL66346SCHEMBL66347
Database identifiers
- CAS
7570-26-5- PubChem CID
- 61420
- DTXSID
DTXSID50226612- Nikkaji
- J78.107J
Properties
Computed structural properties
- XLogP
- -0.2
- Topological polar surface area
- 91.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 85.6
Experimental & physicochemical properties
SpringerMaterials PropertiesOptical coefficient
Physicochemical properties
- Melting point
- 39.5 °C · 39.5°C
- Boiling point
- 174 °C · 174°C (rough estimate)
- Density
- 1.4597 · 1.4597
- refractive index
- 1.4468 · 1.4468
- pka
- 6.58 · 6.58±0.29(Predicted)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
DOT Hazard Classification
1,2-Dinitroethane
Forbidden explosives/materials (49 eCFR § 173.54/§ 173.21)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…