4-NITROBENZO-18-CROWN-6
- CAS NO.：53408-96-1
- Empirical Formula: C16H23NO8
- Molecular Weight: 357.36
- MDL number: MFCD00143207
- SAFETY DATA SHEET (SDS)
- Update Date: 2023-04-23 13:52:06
What is 4-NITROBENZO-18-CROWN-6?
Chemical properties
LIGHT YELLOW FLUFFY POWDER
Purification Methods
If impure and discoloured, then chromatograph it through Al2O3 and elute with *C6H6/hexane (1:1) containing 1% MeOH. The fractions are followed by TLC on Al2O3 (with Dragendorff's reagent for detection: RF 0.6 in the above solvent system). Recrystallise the residues from the required fractions from *C6H6/hexane to give yellowish leaflets. It complexes with Na or K ions with logKNa 3.95 and logKK 4.71. [Petranek & Ryba Collect Chem Czech Chem Commun 39 2033 1974.]
Properties of 4-NITROBENZO-18-CROWN-6
| Melting point: | 82-86 °C |
| Boiling point: | 453.11°C (rough estimate) |
| Density | 1.163 |
| refractive index | 1.5230 (estimate) |
| form | powder to crystal |
| color | White to Yellow |
| InChI | InChI=1S/C16H23NO8/c18-17(19)14-1-2-15-16(13-14)25-12-10-23-8-6-21-4-3-20-5-7-22-9-11-24-15/h1-2,13H,3-12H2 |
| CAS DataBase Reference | 53408-96-1(CAS DataBase Reference) |
Safety information for 4-NITROBENZO-18-CROWN-6
| Signal word | Warning |
| Pictogram(s) |
 Exclamation Mark Irritant GHS07 |
| GHS Hazard Statements |
H315:Skin corrosion/irritation H319:Serious eye damage/eye irritation H335:Specific target organ toxicity, single exposure;Respiratory tract irritation |
| Precautionary Statement Codes |
P261:Avoid breathing dust/fume/gas/mist/vapours/spray. P304+P340:IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing. P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing. P405:Store locked up. |
Computed Descriptors for 4-NITROBENZO-18-CROWN-6
| InChIKey | LQXOKBZWNFJJGI-UHFFFAOYSA-N |
| SMILES | O1C2=CC=C([N+]([O-])=O)C=C2OCCOCCOCCOCCOCC1 |
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