Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
2-Chloro-1,3-bis(dimethylamino)trimethinium hexafluorophosphate
(Z)-N-(2-Chloro-3-(diMethylaMino)allylidene)-N-MethylMethanaMiniuM hexafluorophosphate(V) · Vinamidinium hexaflurophophate · (Z)-N-[2-Chloro-3-(diMethylaMino)allylidene]-N-MethylMethanaMiniuM Hexafluorophosphate · Hexaflurophosphate · Etoricoxib Intermediate 4 · hexafluoro-λ5-phosphanuide · 2-Chloro-1,3- Bis(Dimethylamino)Trime · 291756-76-8
식별자 및 물리적 특성
| CAS No. | 249561-98-6 |
|---|---|
| 분자식 | C7H14ClF6N2P |
| 평균 분자량 | 306.62 g/mol |
| SMILES | CN(C)/C=C(\Cl)C=[N+](C)C.F[P-](F)(F)(F)(F)F |
| InChIKey | PIUHAULDXSPPQV-UHFFFAOYSA-N |
| PubChem CID | 10590807 |
| EC No. | 619-785-1 |
화학 및 물리적 성질
| 극성 표면적 | 6.3 |
|---|---|
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 8 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 17 |
| 형식 전하 | 0 |
| 복잡도 | 201 |
| 저장 조건 | under inert gas (nitrogen or Argon) at 2-8°C |
| 물리적 상태 | 고체 |
| 색상 | 회백색 |
| InChI | InChI=1S/C7H14ClN2.F6P/c1-9(2)5-7(8)6-10(3)41-7(2,3,4,5)6/h5-6H,1-4H3/q+1 |
| InChIKey | PIUHAULDXSPPQV-UHFFFAOYSA-N |
| SMILES | C(/Cl)(=C\N(C)C)\C=[N+](\C)/C.[P-](F)(F)(F)(F)(F)F |
안전 및 규제
| GHS 분류 | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
|---|---|
| 규제 정보 | Status: Active Update: 23-05-2011 https://echa.europa.eu/registration-dossier/-/registered-dossier/8000 |
| Hazard Classes and Categories | Acute Tox. 4 (100%)Skin Irrit. 2 (100%) |
| 수질 위해 등급(WGK) | 3 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26 |
| 위험 등급 | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
2-CHLORO-1,3-DIMETHYLAMINO TRIMETHINIUM HEXAFLUOROPHOSPHATE is an impurity in the synthesis of Etoricoxib (E934100), a specific inhibitor of COX-2. It is also used in the synthesis of selective GlyT1 inhibitors.