Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
3-(5-difluoromethoxy-1-methyl-3-trifluoromethyl-1H-pyrazole-4-ylmethylthio)-5,5-dimethyl-2-isoxazoline
3-[[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole · 3-(((5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl)methyl)thio)-5,5-dimethyl-4,5-dihydroisoxazole · 3-[(5-(Difluoromethoxy)-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl)methylthio]-4,5-dihydro-5,5-dimethyl-1,2-isoxazole · 656825-92-2 · Pyroxasulfone Impurity 7 · 3-(5-difluoromethoxy-1-methyl-3-trifluoromethyl- 1H-pyrazole-4-ylmethyIthio)-5,5-dimethyl-2- isoxazoline · 3-[(5-difluoromethoxy-1-methyl-3-trifluoromethylpyrazol-4-yl)-methylthio]-4,5-dihydro-5.5-dimethyl-1,2-isoxazole · 3-[[[5-(Difluoromethoxy)-1-methyl-3-(trifluoromethyl)-1H- pyrazol-4-yl]methyl]thio]-4,5-dihydro-5,5-dimethylisoxazole
식별자 및 물리적 특성
| CAS No. | 656825-92-2 |
|---|---|
| 분자식 | C12H14F5N3O2S |
| 평균 분자량 | 359.32 g/mol |
| 단동위원소 질량 | 359.07268879 g/mol |
| SMILES | Cn1nc(C(F)(F)F)c(CSC2=NOC(C)(C)C2)c1OC(F)F |
| InChIKey | ARJPLYZBOHQOCK-UHFFFAOYSA-N |
| PubChem CID | 11617426 |
| DTXSID | DTXSID20469539 |
화학 및 물리적 성질
| XLogP | 3.3 |
|---|---|
| 극성 표면적 | 73.9 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 10 |
| 회전 가능 결합 수 | 5 |
| 무거운 원자 수 | 23 |
| 형식 전하 | 0 |
| 복잡도 | 460 |
| 끓는 점 | 359.6±52.0 °C(Predicted) |
| 밀도 | 1.50±0.1 g/cm3(Predicted) |
| pKa(산도 계수) | -2.25±0.10(Predicted) |
| InChI | InChI=1S/C12H14F5N3O2S/c1-11(2)4-7(19-22-11)23-5-6-8(12(15,16)17)18-20(3)9(6)21-10(13)14/h10H,4-5H2,1-3H3 |
| InChIKey | ARJPLYZBOHQOCK-UHFFFAOYSA-N |
| SMILES | O1C(C)(C)CC(SCC2=C(OC(F)F)N(C)N=C2C(F)(F)F)=N1 |