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| | 3-CHLOROBENZOYLACETONITRILE Basic information |
| Product Name: | 3-CHLOROBENZOYLACETONITRILE | | Synonyms: | 3-Chlorobenzoylacetonitrile 97%;3-(3-CHLOROPHENYL)-3-OXOPROPANENITRILE;BUTTPARK 94\04-22;3-CHLOROBENZOYLACETONITRILE;JR-8781, 3-Chlorobenzoylacetonitrile, 97%;2-(3-chlorobenzoyl)acetonitrile;3-Chloro-β-oxobenzenepropanenitrile, 3-Chlorophenacyl cyanide, 3-Oxo-3-(3-chlorophenyl)propionitrile;3-Chloro-β-oxobenzenepropanenitrile | | CAS: | 21667-62-9 | | MF: | C9H6ClNO | | MW: | 179.6 | | EINECS: | 626-892-7 | | Product Categories: | | | Mol File: | 21667-62-9.mol |  |
| | 3-CHLOROBENZOYLACETONITRILE Chemical Properties |
| Melting point | 79-83 °C | | Boiling point | 347.1±27.0 °C(Predicted) | | density | 1.257±0.06 g/cm3(Predicted) | | storage temp. | Keep in dark place,Sealed in dry,Room Temperature | | form | powder to crystal | | pka | 7.12±0.10(Predicted) | | color | White to Light yellow to Light orange | | BRN | 2414476 | | InChI | InChI=1S/C9H6ClNO/c10-8-3-1-2-7(6-8)9(12)4-5-11/h1-3,6H,4H2 | | InChIKey | IUDFNNHFARLIPF-UHFFFAOYSA-N | | SMILES | C1(=CC=CC(Cl)=C1)C(=O)CC#N | | CAS DataBase Reference | 21667-62-9(CAS DataBase Reference) |
| Hazard Codes | Xi,Xn | | Risk Statements | 36/37/38-20/21/22-22 | | Safety Statements | 26-36/37/39-36/37 | | RIDADR | 3276 | | WGK Germany | 3 | | Hazard Note | Harmful/Irritant | | HazardClass | IRRITANT | | PackingGroup | III | | HS Code | 29269090 | | Storage Class | 11 - Combustible Solids | | Hazard Classifications | Acute Tox. 4 Dermal
Acute Tox. 4 Inhalation
Acute Tox. 4 Oral |
| Provider | Language |
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ALFA
| English |
| | 3-CHLOROBENZOYLACETONITRILE Usage And Synthesis |
| Uses | 3-Chlorobenzoylacetonitrile has been used in the synthesis biologically active 2-amino-3-benzoylthiophenes and pyrrolopyrimidines that are receptor agonist compounds. 3-Chlorobenzoylacetonitrile and other molecules in its class have also been used in the synthesis of 3-aryl-quinoxaline-2-carbonitrile 1,4-di-N-oxide derivatives as possible anti-tumor treatments.
| | Synthesis |
3-Chlorobenzoylacetonitrile can be synthesized by carbonylation of aryl iodides with Mo(CO)6 in the presence of trimethylsilylacetonitrile and a palladium catalyst.1
| | References |
[1]Aldeborgh, H., George, K., Howe, M. et al. Analysis of Small Molecule X-Ray Crystal Structures: Chemical Crystallography with Undergraduate Students in a Teaching Laboratory. J Chem Crystallogr 44, 70–81 (2014). https://doi.org/10.1007/s10870-013-0485-z
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| | 3-CHLOROBENZOYLACETONITRILE Preparation Products And Raw materials |
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