Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
2-에틸-2-니트로-1,3-프로판디올
2-에틸-2-니트로-1,3-프로판디올 · NEPD · ai3-02257 · AURORA KA-572 · 2-Ethyl-2-nitropropanediol · 2-ethyl-2-nitro-3-propanediol · 2-ethyl-2-nitropropan-1,3-diol · 2-NITRO-2-ETHYL-1,3-PROPANEDIOL
식별자 및 물리적 특성
| CAS No. | 597-09-1 |
|---|---|
| 분자식 | C5H11NO4 |
| 평균 분자량 | 149.15 g/mol |
| 단동위원소 질량 | 149.06880783 g/mol |
| SMILES | CCC(CO)(CO)[N+](=O)[O-] |
| InChIKey | YADISKICBOYXFS-UHFFFAOYSA-N |
| PubChem CID | 11696 |
| ChEMBL | CHEMBL3185030 |
| EC No. | 209-893-3 |
| DTXSID | DTXSID7041417 |
| 현지명 | 2-에틸-2-니트로-1,3-프로판디올 |
화학 및 물리적 성질
| XLogP | -0.6 |
|---|---|
| 극성 표면적 | 86.3 |
| 수소 결합 공여자 수 | 2 |
| 수소 결합 수용자 수 | 4 |
| 회전 가능 결합 수 | 3 |
| 무거운 원자 수 | 10 |
| 형식 전하 | 0 |
| 복잡도 | 115 |
| 증기압 | 0.0000865 [mmHg] |
| Physical Description | LiquidSolid[Alfa Aesar MSDS] |
| 녹는점 | 55-56°C |
| 끓는 점 | 270.2°C (rough estimate) |
| 밀도 | 1.3613 (rough estimate) |
| 굴절률 | 1.4120 (estimate) |
| pKa(산도 계수) | 12.83±0.10(Predicted) |
| EPA | 2-Ethyl-2-nitro-1,3-propanediol (597-09-1) |
화학적 성질
White, crystalline solid.pH 0.1M aqueous solution 5.48. Soluble in organic solvents; very soluble in water.
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 90.5% (38 of 42) of all reports.Not ClassifiedReported as not meeting GHS hazard criteria by 38 of 42 companies (only 9.5% companies provided GHS information). For more detailed information, please visit ECHA C&L website.Aggregated GHS information provided per 42 reports by companies from 2 notifications to the ECHA C&L Inventory.Reported as not meeting GHS hazard criteria per 38 of 42 reports by companies.There is 1 notification provided by 4 of 42 reports by companies with hazard statement code(s).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. |
|---|---|
| 규제 정보 | 1,3-Propanediol, 2-ethyl-2-nitro- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,3-Propanediol, 2-ethyl-2-nitro- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)1,3-Propanediol, 2-ethyl-2-nitro-: Does not have an individual approval but may be used under an appropriate group standard |
| 유해성 요약 | An irritant[Alfa Aesar MSDS] See Trimethylolethane trinitrate. See 2-Hydroxymethyl-2-nitro-1,3-propanediol. |
| Hazard Classes and Categories | Not Classified |
| TSCA 등재 상태 | TSCA listed |
| 위험 문구(R) | 36/37/38 |
| 안전 문구(S) | 26-36 |
용도
용도
Organic synthesis.