3'-Hydroxypropiophenone
Ephedrine Impurity 7 · 3'-Hydroxypropiophenone · 3-HYDROXY PROPIOPHENONE · 3'-Hydroxypropiophenone, 98% · 1-(3-hydroxyphenyl)propan-1-one · 1-Propanone,1-(3-hydroxyphenyl)- · Metaramine bitartrate Impurity 44 · Metaraminol bitartrate Impurity 44
식별자 및 물리적 특성
| CAS No. | 13103-80-5 |
|---|---|
| 분자식 | C9H10O2 |
| 평균 분자량 | 150.17 g/mol |
| 단동위원소 질량 | 150.06807956 g/mol |
| SMILES | CCC(=O)c1cccc(O)c1 |
| InChIKey | YXOGDBMOFMQLEU-UHFFFAOYSA-N |
| PubChem CID | 83141 |
| ChEMBL | CHEMBL457730 |
| EC No. | 236-027-1 |
| DTXSID | DTXSID60156855 |
화학 및 물리적 성질
| XLogP | 1.9 |
|---|---|
| 극성 표면적 | 37.3 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 11 |
| 형식 전하 | 0 |
| 복잡도 | 142 |
| 녹는점 | 82 °C |
| 끓는 점 | 288.9±23.0 °C(Predicted) |
| 밀도 | 1.104±0.06 g/cm3(Predicted) |
| 저장 조건 | Inert atmosphere,Room Temperature |
| 용해도 | 클로로포름(약간 용해됨), 에틸아세테이트(약간 용해됨), 메탄올(약간 용해됨) |
| 물리적 상태 | 고체 |
| pKa(산도 계수) | 9.09±0.10(Predicted) |
| 색상 | 미색부터 베이지까지 |
| InChI | InChI=1S/C9H10O2/c1-2-9(11)7-4-3-5-8(10)6-7/h3-6,10H,2H2,1H3 |
| InChIKey | YXOGDBMOFMQLEU-UHFFFAOYSA-N |
| SMILES | C(C1=CC=CC(O)=C1)(=O)CC |
안전 및 규제
| GHS 분류 | WarningH302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (33.3%) |
| 관세 코드 | 2914500090 |
| 위험 문구(R) | 36/37/38 |
| 안전 문구(S) | 26-36/37/39 |
용도
용도
1-(3-Hydroxyphenyl)-1-propanone is a reactant used to synthesize tricyclic fused pyridines, a family of alkaloids with antimalarial activity.
제조 및 합성 방법
제조 방법
Preparation by diazotization of m-aminopropiophenone, followed by decomposition of the diazonium salt obtained, (71%) Also obtained by saponification of 3-acetoxypropiophenone (b.p.2 127–128°) with refluxing 10% sodium hydroxide for 2–3 h (83%) Also obtained by reductive deamination of 2-amino-5-hydroxypropiophenone (diazotization, followed by decomposition of the diazonium salt formed with copper powder in ethanol) Also obtained by reaction of ethylmagnesium bromide with 3-hydroxy-N, N-diethylbenzamide in refluxing n-butyl ether for 4 h (75%) Also obtained by treatment of 3-methoxypropiophenone (b.p.0.05 70–76°) with pyridinium chloride at 210° for 30 min (85%) Also obtained by treatment of 1-hydroxy-1-(3-hydroxyphenyl)propane (m.p. 105–107°) with DDQ in dioxane for 72 h (97%).