Basic information
- CAS
17576-63-5- Standard SMILES
O=[N+]([O-])c1c(F)c[n+]([O-])c2ccccc12- InChIKey
NMFUNZZDIKAODM-UHFFFAOYSA-N- Molecular formula
- C9H5FN2O3
- Average molar mass
- 208.15 g/mol
- Monoisotopic mass
- 208.02842019
Names & identifiers
- Preferred name
- Quinoline, 3-fluoro-4-nitro-, 1-oxide
- IUPAC
- 3-fluoro-4-nitro-1-oxidoquinolin-1-ium
- English name
- 3-fluoro-4-nitro-1-oxido-quinoline
- Molecular formula
- C9H5FN2O3
- Molecular weight
- 208.15
Names & synonyms
Quinoline, 3-fluoro-4-nitro-, 1-oxide17576-63-53-fluoro-4-nitro-1-oxidoquinolin-1-iumCHEMBL3244960SCHEMBL10683266DTXSID50170020NMFUNZZDIKAODM-UHFFFAOYSA-N3-Fluoro-4-nitroquinoline-1-oxide3-Fluoro-4-nitro-1-oxo-1lambda~5~-quinolineBrn 13158803-Fluoro-4-nitroquinoline 1-oxide3-fluoro-4-nitro-1-oxido-quinoline
Database identifiers
- CAS
17576-63-5- PubChem CID
- 87158
- DTXSID
DTXSID50170020- ChEMBL
CHEMBL3244960- Nikkaji
- J36.442H
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 71.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 258
Physicochemical properties
- Boiling point
- 403.3 · 403.3±53.0 °C(Predicted)
- Density
- 1.4787 · 1.4787 (estimate)
- pka
- -2.54 · -2.54±0.30(Predicted)
- EWG's Food Scores
- 1 · 1
Chemistry & industry
Suppliers2 total
HONEST JOY HOLDINGS LIMITED[email protected]
CHEMICAL LAND21[email protected]
Related reactions
2 records
Compound notes
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