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| | 4-Bromobenzoylacetonitrile Basic information |
| Product Name: | 4-Bromobenzoylacetonitrile | | Synonyms: | 3-(4-Bromo-phenyl)-3-oxo-propionitrile;JR-8665, 3-(4-Bromophenyl)-3-oxopropanenitrile, 97%;BUTTPARK 35\09-90;4-BROMOBENZOYLACETONITRILE;3-(4'-BROMOPHENYL)-3-OXOPROPANENITRILE;3-(4-BROMOPHENYL)-3-OXOPROPANENITRILE;p-BroMobenzoylacetonitrile;4-broMobenzoylacetonitirle | | CAS: | 4592-94-3 | | MF: | C9H6BrNO | | MW: | 224.05 | | EINECS: | | | Product Categories: | | | Mol File: | 4592-94-3.mol |  |
| | 4-Bromobenzoylacetonitrile Chemical Properties |
| Melting point | 161-163 | | Boiling point | 370.0±27.0 °C(Predicted) | | density | 1.523±0.06 g/cm3(Predicted) | | storage temp. | Sealed in dry,Room Temperature | | form | solid | | pka | 7.37±0.10(Predicted) | | Appearance | Light yellow to yellow Solid | | InChI | 1S/C9H6BrNO/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-4H,5H2 | | InChIKey | HSNWUXWZCSDJPL-UHFFFAOYSA-N | | SMILES | Brc1ccc(cc1)C(=O)CC#N | | CAS DataBase Reference | 4592-94-3(CAS DataBase Reference) |
| Hazard Codes | Xi | | Risk Statements | 36/37/38 | | Safety Statements | 26 | | WGK Germany | 3 | | HazardClass | IRRITANT | | HS Code | 2926907090 | | Storage Class | 11 - Combustible Solids | | Hazard Classifications | Eye Irrit. 2
Skin Irrit. 2
STOT SE 3 |
| | 4-Bromobenzoylacetonitrile Usage And Synthesis |
| Uses | 4-Bromobenzoylacetonitrile is a useful research chemical used in the preparation of mechanistic studies, and fluorescence of naphtho[1,8-bc]pyrans via rhodium-catalyzed cascade oxidative annulation of benzoylacetonitriles with internal alkynes. | | Synthesis | 4-Bromobenzoylacetonitrile can be prepared from 3-bromobenzoic acid as a reaction material, the intermediate 3-bromobenzoic acid methyl ester is prepared first, and 4-bromobenzoylacetonitrile is generated under the action of sodium cyanide.
| | Purification Methods | The nitrile is purified by dissolving in slightly alkaline H2O (charcoal), filtering and acidifying with HCl to give colourless needles (m 162-163o). It recrystallises from EtOH. With Me2SO4/KOH at 130o it gives 4-bromo-methoxycinnamylnitrile m 58.5-59.5o (from high boiling pet ether) [Fuson & Wolf J Am Chem Soc 61 1940 1939, Grathaus & Dains J Am Chem Soc 58 1334 1936]. [Beilstein 10 III 2998.] |
| | 4-Bromobenzoylacetonitrile Preparation Products And Raw materials |
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