Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
디에틸니트로말로네이트
디에틸니트로말로네이트 · diethyl 2-nitromalonate · DIETHYL NITROMALONATE · Diethyl nitromalonate 97% · 2-Nitromalonic acid diethyl · 2-butyl-2-nitropropanedioate · diethyl 2-nitropropanedioate · Nitromalonic acid diethyl ester
식별자 및 물리적 특성
| CAS No. | 603-67-8 |
|---|---|
| 분자식 | C7H11NO6 |
| 평균 분자량 | 205.17 g/mol |
| 단동위원소 질량 | 205.05863707 g/mol |
| SMILES | CCOC(=O)C(C(=O)OCC)[N+](=O)[O-] |
| InChIKey | DAKKWKYIQGMKOS-UHFFFAOYSA-N |
| PubChem CID | 97657 |
| EC No. | 210-052-8 |
| DTXSID | DTXSID20209058 |
| 현지명 | 디에틸니트로말로네이트 |
화학 및 물리적 성질
| XLogP | 1 |
|---|---|
| 극성 표면적 | 98.4 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 6 |
| 회전 가능 결합 수 | 6 |
| 무거운 원자 수 | 14 |
| 형식 전하 | 0 |
| 복잡도 | 215 |
| 끓는 점 | 78-80 °C/0.2 mmHg (lit.) |
| 밀도 | 1.174 g/mL at 25 °C (lit.) |
| 굴절률 | n20/D 1.428(lit.) |
| 인화점 | >230 °F |
| 저장 조건 | 2-8°C |
| 물리적 상태 | liquid |
| pKa(산도 계수) | 6.46±0.59(Predicted) |
| InChI | 1S/C7H11NO6/c1-3-13-6(9)5(8(11)12)7(10)14-4-2/h5H,3-4H2,1-2H3 |
| InChIKey | DAKKWKYIQGMKOS-UHFFFAOYSA-N |
| SMILES | CCOC(=O)C(C(=O)OCC)[N+]([O-])=O |
안전 및 규제
| GHS 분류 | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.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. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (100%) |
| 수질 위해 등급(WGK) | 3 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-37/39 |
| 위험 등급 | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 저장 분류 | 10 - Combustible liquids |
용도
용도
Diethyl nitromalonate has been used in the preparation of 5,5-diethoxycarbonyl-1-pyrroline N-oxide (DECPO).
일반 설명
Thermal decomposition of diethyl nitromalonate to furoxan has been studied.