HuagongsheHuagongshe Chemistry Print Report · For research reference only
Ethyl 3-cyano-3-phenylpyruvate
AI3-15927 · cyanophenyl-pyruvicaciethylester · cyanophenylpyruvicacidethylester · ETHYL-3-CYANO-3-PHENYLPYRUVATE 97 · Pyruvic acid, cyanophenyl-, ethyl ester · 3-(1-cyano-1-cyclohexa-2,4-dienyl)-2-oxopentanoate
Identifiers & Physical Properties
| CAS No. | 6362-63-6 |
|---|---|
| Molecular formula | C12H11NO3 |
| Average molar mass | 217.22 g/mol |
| Monoisotopic mass | 217.07389321 g/mol |
| SMILES | CCOC(=O)C(=O)C(C#N)c1ccccc1 |
| InChIKey | YWNRATDDUSMBPR-UHFFFAOYSA-N |
| PubChem CID | 22845 |
| EC No. | 228-844-7 |
| DTXSID | DTXSID201289332 |
Chemical & Physical Properties
| XLogP | 1.9 |
|---|---|
| Topological polar surface area | 67.2 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 4 |
| Rotatable bonds | 5 |
| Heavy atoms | 16 |
| Formal charge | 0 |
| Complexity | 309 |
| Melting point | 124-128 °C (lit.) |
| Physical state | solid |
| InChI | 1S/C12H11NO3/c1-2-16-12(15)11(14)10(8-13)9-6-4-3-5-7-9/h3-7,10H,2H2,1H3 |
| InChIKey | YWNRATDDUSMBPR-UHFFFAOYSA-N |
| SMILES | CCOC(=O)C(=O)C(C#N)c1ccccc1 |
| CAS DataBase Reference | 6362-63-6 |
| EWG's Food Scores | 1 |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H302 |
| GHS precautionary statements | P264-P270-P301+P312a-P330-P501a |
| Personal protective equipment (PPE) | Eyeshields, Gloves, type N95 (US) |
| Water hazard class (WGK) | 3 |
| RTECS number | UZ0875000 |
| Storage class | 11 - Combustible Solids |
Safety & Regulations
| GHS classification | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 4 reports by companies from 1 notifications to the ECHA C&L Inventory.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Personal protective equipment (PPE) | Eyeshields, Gloves, type N95 (US) |
| Water hazard class (WGK) | 3 |
| RTECS number | UZ0875000 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Storage class | 11 - Combustible Solids |
| GHS hazard statements | H302 |
| GHS precautionary statements | P264-P270-P301+P312a-P330-P501a |
Applications & Uses
Uses
Ethyl 3-cyano-3-phenylpyruvate was used in the preparation of 2-( 3,4-Dimethoxyphenyl) -5-phenyl-3,4-dioxoadiponitrile.