3-Fluoro-5-formylbenzonitrile
Names and Identifiers of 3-Fluoro-5-formylbenzonitrile
CAS Number |
1003708-42-6 |
|---|---|
EC Number |
692-654-4 |
MDL Number |
MFCD04974123 |
IUPAC Name |
3-fluoro-5-formylbenzonitrile |
InChI |
InChI=1S/C8H4FNO/c9-8-2-6(4-10)1-7(3-8)5-11/h1-3,5H |
InChIKey |
MJDZWYNXMPFSJE-UHFFFAOYSA-N |
Canonical SMILES |
C1=C(C=C(C=C1C#N)F)C=O |
UNSPSC Code |
12352100 |
Physical and chemical properties of 3-Fluoro-5-formylbenzonitrile
Boiling Point |
205.2±20.0 °C at 760 mmHg |
|---|---|
Density |
1.3±0.1 g/cm3 |
Exact Mass |
149.027695 |
Flash Point |
77.9±21.8 °C |
Index of Refraction |
1.527 |
LogP |
1.19 |
Melting Point |
82 to 84°C |
Molecular Formula |
C8H4FNO |
Molecular Weight |
149.122 |
PSA |
40.86000 |
Storage condition |
under inert gas (nitrogen or Argon) at 2-8°C |
Vapour Pressure |
0.3±0.4 mmHg at 25°C |
Safety Information of 3-Fluoro-5-formylbenzonitrile
Applications of 3-Fluoro-5-formylbenzonitrile
3-Fluoro-5-formylbenzonitrile serves as an important intermediate in organic synthesis, particularly in the preparation of complex molecules such as pharmaceuticals and agrochemicals. Its derivatives are explored for their potential biological activities, including anti-inflammatory and anticancer properties.
Biological Activity of 3-Fluoro-5-formylbenzonitrile
The compound has been noted for its role in the synthesis of N-β-hydroxyethyl pyrroles and indoles through a domino [3+2] cycloaddition and ring-opening aromatization process. It exhibits high gastrointestinal absorption and is permeable to the blood-brain barrier, suggesting potential applications in pharmacology. Its unique structure allows it to interact with various biological pathways, making it a candidate for further studies in medicinal chemistry.
Physical sample testing spectrum (NMR) of 3-Fluoro-5-formylbenzonitrile
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