2,2,2-Trinitro-1-phenylethane
Basic information
- CAS
38677-56-4- Standard SMILES
O=[N+]([O-])C(Cc1ccccc1)([N+](=O)[O-])[N+](=O)[O-]- InChIKey
AJYDBHCFRVMOBB-UHFFFAOYSA-N- Molecular formula
- C8H7N3O6
- Average molar mass
- 241.16 g/mol
- Monoisotopic mass
- 241.03348495
Names & identifiers
- Preferred name
- 2,2,2-Trinitro-1-phenylethane
- IUPAC
- 2,2,2-trinitroethylbenzene
Names & synonyms
2,2,2-Trinitro-1-phenylethane38677-56-4Benzene, trinitro-ethyl-phenyltrinitroethane(2,2,2-Trinitroethyl)benzeneSCHEMBL1828129(2,2,2-Trinitroethyl) benzeneDTXSID50191972AJYDBHCFRVMOBB-UHFFFAOYSA-N(2,2,2-Trinitroethyl)benzene #
Database identifiers
- CAS
38677-56-4- PubChem CID
- 142301
- DTXSID
DTXSID50191972
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 137 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 286
Experimental & physicochemical properties
SpringerMaterials PropertiesBoiling point
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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