Basic information
- CAS
560-95-2- Standard SMILES
O=[N+]([O-])C(Br)([N+](=O)[O-])[N+](=O)[O-]- InChIKey
KWSSHZBBUQSMKF-UHFFFAOYSA-N- Molecular formula
- CBrN3O6
- Average molar mass
- 229.93 g/mol
- Monoisotopic mass
- 228.89705
Names & identifiers
- Preferred name
- Bromotrinitromethane
- IUPAC
- bromo(trinitro)methane
Names & synonyms
BromotrinitromethaneMETHANE, BROMOTRINITRO-560-95-2DTXSID50204571RefChem:1080186DTXCID80127062BRN 1787170Bromo-trinitro-methaneBromotri(nitro)methaneSCHEMBL9452610KWSSHZBBUQSMKF-UHFFFAOYSA-N
Database identifiers
- CAS
560-95-2- PubChem CID
- 11220
- DTXSID
DTXSID50204571- Nikkaji
- J2.670K
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 137 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 171
Experimental & physicochemical properties
SpringerMaterials PropertiesSchoenflies notation
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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