Basic information
- CAS
14100-52-8- Standard SMILES
O=[N+]([O-])c1c(Cl)c[n+]([O-])c2ccccc12- InChIKey
KCTRRJGEGCNDPX-UHFFFAOYSA-N- Molecular formula
- C9H5ClN2O3
- Average molar mass
- 224.6 g/mol
- Monoisotopic mass
- 223.9988697
Names & identifiers
- Preferred name
- Quinoline, 3-chloro-4-nitro-, 1-oxide
- IUPAC
- 3-chloro-4-nitro-1-oxidoquinolin-1-ium
- English name
- 3-CHLORO-4-NITROQUINOLINE-1-OXIDE
- Molecular formula
- C9H5ClN2O3
- Molecular weight
- 224.6
Names & synonyms
Quinoline, 3-chloro-4-nitro-, 1-oxide14100-52-83-Chloro-4-nitroquinoline 1-oxideBRN 12487263-chloro-4-nitro-1-oxidoquinolin-1-iumCHEMBL3244959DTXSID501615143-Chloro-4-nitro-1-oxo-1lambda~5~-quinoline3-CHLORO-4-NITROQUINOLINE-1-OXIDE
Database identifiers
- CAS
14100-52-8- PubChem CID
- 84199
- DTXSID
DTXSID50161514- ChEMBL
CHEMBL3244959- Nikkaji
- J36.515G
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 71.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 258
Physicochemical properties
- Melting point
- 159 · 159-160 °C
- Boiling point
- 132.75 °C · 132.75°C (rough estimate)
- Density
- 1.5839 · 1.5839 (rough estimate)
- refractive index
- 1.58 · 1.5800 (estimate)
- pka
- -2.61 · -2.61±0.30(Predicted)
Chemistry & industry
Suppliers1 total
CHEMICAL LAND21[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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