Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
에틸-3-시아노-3-페닐피루베이트97
에틸-3-시아노-3-페닐피루베이트97 · 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
식별자 및 물리적 특성
| CAS No. | 6362-63-6 |
|---|---|
| 분자식 | C12H11NO3 |
| 평균 분자량 | 217.22 g/mol |
| 단동위원소 질량 | 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 |
| 현지명 | 에틸-3-시아노-3-페닐피루베이트97 |
화학 및 물리적 성질
| XLogP | 1.9 |
|---|---|
| 극성 표면적 | 67.2 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 4 |
| 회전 가능 결합 수 | 5 |
| 무거운 원자 수 | 16 |
| 형식 전하 | 0 |
| 복잡도 | 309 |
| 녹는점 | 124-128 °C (lit.) |
| 물리적 상태 | 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 |
안전 및 규제
| GHS 분류 | 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. |
|---|---|
| 수질 위해 등급(WGK) | 3 |
| RTECS 번호 | UZ0875000 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
Ethyl 3-cyano-3-phenylpyruvate was used in the preparation of 2-( 3,4-Dimethoxyphenyl) -5-phenyl-3,4-dioxoadiponitrile.