beta-Fluoro-beta,beta,2,4,6-pentanitrophenetole
Basic information
- CAS
18138-93-7- Standard SMILES
O=[N+]([O-])c1cc([N+](=O)[O-])c(OCC(F)([N+](=O)[O-])[N+](=O)[O-])c([N+](=O)[O-])c1- InChIKey
UTIOXNJCGBCKFQ-UHFFFAOYSA-N- Molecular formula
- C8H4FN5O11
- Average molar mass
- 365.14 g/mol
- Monoisotopic mass
- 364.98913412
Names & identifiers
- Preferred name
- beta-Fluoro-beta,beta,2,4,6-pentanitrophenetole
- IUPAC
- 2-(2-fluoro-2,2-dinitroethoxy)-1,3,5-trinitrobenzene
- English name
- beta-fluoro-beta,beta,2,4,6-pentanitrophenetole
- Molecular formula
- C8H4FN5O11
- Molecular weight
- 365.14
Names & synonyms
18138-93-7beta-Fluoro-beta,beta,2,4,6-pentanitrophenetole2-(2-fluoro-2,2-dinitroethoxy)-1,3,5-trinitrobenzeneEINECS 242-025-1DTXSID90171132NS00054041β-fluoro-β,β,2,4,6-pentanitrophenetole1-(2-Fluoro-2,2-dinitroethoxy)-2,4,6-trinitrobenzeneBenzene, 2-(2-fluoro-2,2-dinitroethoxy)-1,3,5-trinitro-
Database identifiers
- CAS
18138-93-7- PubChem CID
- 87467
- DTXSID
DTXSID90171132- EC Number
- 242-025-1
- Nikkaji
- J260.888J
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 238 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 3
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 548
Physicochemical properties
- Boiling point
- 529.4 · 529.4±50.0 °C(Predicted)
- Density
- 1.858 · 1.858±0.06 g/cm3(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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