Methyl diethylphosphonoacetate
Methyl 2-(diethoxyphosphoryl)acetate · POME · diethyl methoxycarbonylmethyl phosphonate · APAZ-027 · NSC 147757 · LABOTEST-BB LT00452673 · Mirogabalin Impurity 59 · DIETHYLMETHYLPHOSPHONOACETATE
식별자 및 물리적 특성
| CAS No. | 1067-74-9 |
|---|---|
| 분자식 | C7H15O5P |
| 평균 분자량 | 210.16 g/mol |
| 단동위원소 질량 | 210.06571021 g/mol |
| SMILES | CCOP(=O)(CC(=O)OC)OCC |
| InChIKey | CTSAXXHOGZNKJR-UHFFFAOYSA-N |
| PubChem CID | 66113 |
| EC No. | 213-938-2 |
| DTXSID | DTXSID50147732 |
화학 및 물리적 성질
| XLogP | 0.1 |
|---|---|
| 극성 표면적 | 61.8 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 5 |
| 회전 가능 결합 수 | 7 |
| 무거운 원자 수 | 13 |
| 형식 전하 | 0 |
| 복잡도 | 193 |
| 끓는 점 | 127-131 °C9 mm Hg(lit.) |
| 밀도 | 1.145 g/mL at 25 °C(lit.) |
| 굴절률 | n20/D 1.433(lit.) |
| 인화점 | >230 °F |
| 저장 조건 | Sealed in dry,Room Temperature |
| 용해도 | 테트라히드로푸란과 혼합 가능. |
| 물리적 상태 | 액체 |
| 색상 | 무색투명~엷은 노란색 |
| BRN | 1782397 |
| InChI | InChI=1S/C7H15O5P/c1-4-11-13(9,12-5-2)6-7(8)10-3/h4-6H2,1-3H3 |
| InChIKey | CTSAXXHOGZNKJR-UHFFFAOYSA-N |
| SMILES | C(OC)(=O)CP(OCC)(OCC)=O |
| NIST | Acetic acid, phosphono-, p,p-diethyl c-methyl ester(1067-74-9) |
화학적 성질
Clear colorless to slightly yellow liquid
안전 및 규제
| GHS 분류 | WarningH315 (97.9%): 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 48 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Diethyl methoxycarbonylmethanephosphonate: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Irrit. 2 (97.9%) |
| 수질 위해 등급(WGK) | 3 |
| 관세 코드 | 29310095 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-36 |
| F 고인화성물질 | 10 |
| 위험 등급 | Eye Irrit. 2Skin Irrit. 2 |
| 저장 분류 | 10 - Combustible liquids |
용도
용도
Methyl diethylphosphonoacetate is used as a reagent in the preparation of allylic fluorides compounds and in regioselective Diels-Alder reactions. It also serves as a reactant in the preparation of substituted thiophenes and furans, which finds application in type 2 diabetes treatment. Further, it acts as a precursor in the synthesis of pyridone alkaloids and immunosuppressive cyclopentanediol derivatives. In addition to this, it is utilized in the modification of botulinum neurotoxin serotype A protease inhibitors.