Methyl phenoxyacetate
Methyl phenoxylate · Methyl phenoxyacetat · METHYL PHENOXYACETATE · PHENOXY METHYL ACETATE · MethylPhenoxyacetate>Methyl phenoxyacetate,99% · Phenoxyacetic acid methyl · Methyl（ethyl）phenoxyacetate · phenoxy-aceticacimethylester
식별자 및 물리적 특성
| CAS No. | 2065-23-8 |
|---|---|
| 분자식 | C9H10O3 |
| 평균 분자량 | 166.17 g/mol |
| 단동위원소 질량 | 166.06299418 g/mol |
| SMILES | COC(=O)COc1ccccc1 |
| InChIKey | BZCKRPHEZOHHBK-UHFFFAOYSA-N |
| PubChem CID | 16365 |
| EC No. | 218-176-4 |
| DTXSID | DTXSID2062161 |
화학 및 물리적 성질
| XLogP | 1.4 |
|---|---|
| 극성 표면적 | 35.5 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 4 |
| 무거운 원자 수 | 12 |
| 형식 전하 | 0 |
| 복잡도 | 139 |
| SpringerMaterials Properties | Chemical shift |
| LogP(분배 계수) | 1.41 |
| 녹는점 | 245 °C |
| 끓는 점 | 243 °C (lit.) |
| 밀도 | 1.149 g/mL at 25 °C (lit.) |
| 굴절률 | n20/D 1.514(lit.) |
| 인화점 | >230 °F |
| 저장 조건 | Sealed in dry,Room Temperature |
| 물리적 상태 | 투명한 액체 |
| 색상 | Colorless to Light orange to Yellow |
| 비중 | 1.149 |
| InChI | InChI=1S/C9H10O3/c1-11-9(10)7-12-8-5-3-2-4-6-8/h2-6H,7H2,1H3 |
| InChIKey | BZCKRPHEZOHHBK-UHFFFAOYSA-N |
| SMILES | C(OC)(=O)COC1=CC=CC=C1 |
| LogP(분배 계수) | 1.410 |
| NIST | Acetic acid, phenoxy-, methyl ester(2065-23-8) |
| EPA | Acetic acid, phenoxy-, methyl ester (2065-23-8) |
화학적 성질
Methyl phenoxyacetate, when the temperature ≥ 30°C is a clear colorless to slightly yellow liquid; at < 30°C is a white solid. It can be used as disinfectant or pharmaceutical intermediate or pesticide intermediate.
안전 및 규제
| GHS 분류 | WarningH315 (98.9%): 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 95 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Chemical: Acetic acid, phenoxy-, methyl esterStatus: Active Update: 13-03-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19264Acetic acid, phenoxy-, methyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Irrit. 2 (98.9%) |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| 관세 코드 | 29189900 |
| 안전 문구(S) | 24/25 |
| 저장 분류 | 12 - Non Combustible Liquids |
용도
용도
Methyl phenoxyacetate (MPOA) was used as an acylating agent in the synthesis of loracarbef, a carbacephalosporin antibiotic.
제조 및 합성 방법
제조 방법
synthesis of methyl phenoxyacetate: methyl bromoacetate (10 mL, 105.6 mmol) and phenol (9.9380 g, 105.6 mmol) were dissolved in 250 mL of acetone; K2CO3 (21.89 g, 158 mmol) and KI (5 g, 30 mmol) were added and the mixture heated to reflux with stirring overnight. The mixture was filtered and the resultant solution concentrated in vacuo. Deionized water (200 mL) was added. The reaction mixture was extracted with 50 mL ethyl acetate three times. The combined ethyl acetate layers were washed with brine, dried over MgSO4, and filtered. All ethyl acetate was removed in vacuo, resulting in a slightly yellow liquid (80% yield).