3',4'-디하이드록시프로피오페논
3',4'-디하이드록시프로피오페논 · Dopamine Impurity · Erlotinib Impurity 124 · 3,4-DIHYDROXYPROPIOPHENONE · 3’,4’-dihydroxy-propiophenon · 3',4'-Dihydroxypropiophenone · 3',4'-Dihydroxypropiophenone,98% · 1-(3,4-dihydroxyphenyl)-1-propanon
식별자 및 물리적 특성
| CAS No. | 7451-98-1 |
|---|---|
| 분자식 | C9H10O3 |
| 평균 분자량 | 166.17 g/mol |
| 단동위원소 질량 | 166.06299418 g/mol |
| SMILES | CCC(=O)c1ccc(O)c(O)c1 |
| InChIKey | HNWIHBDMOYWCGX-UHFFFAOYSA-N |
| PubChem CID | 96267 |
| EC No. | 678-938-0 |
| DTXSID | DTXSID60225510 |
| 현지명 | 3',4'-디하이드록시프로피오페논 |
화학 및 물리적 성질
| XLogP | 2 |
|---|---|
| 극성 표면적 | 57.5 |
| 수소 결합 공여자 수 | 2 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 12 |
| 형식 전하 | 0 |
| 복잡도 | 167 |
| 녹는점 | 145-146°C |
| 끓는 점 | 375.1±27.0 °C(Predicted) |
| 밀도 | 1.237±0.06 g/cm3(Predicted) |
| pKa(산도 계수) | 8.75±0.31(Predicted) |
| InChI | InChI=1S/C9H10O3/c1-2-7(10)6-3-4-8(11)9(12)5-6/h3-5,11-12H,2H2,1H3 |
| InChIKey | HNWIHBDMOYWCGX-UHFFFAOYSA-N |
| SMILES | C(C1=CC=C(O)C(O)=C1)(=O)CC |
안전 및 규제
| GHS 분류 | WarningH302 (100%): 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 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 위험 문구(R) | 36/37/38 |
| 안전 문구(S) | 26-36/37/39 |
용도
용도
It is an important raw material and intermediate used in organic Synthesis, pharmaceuticals, agrochemicals and dyestuff.
제조 및 합성 방법
제조 방법
Obtained by Fries rearrangement of pyrocatechol dipropio-nate with aluminium chloride in chlorobenzene at 80° for 2 h (84%) or in nitrobenzene at 100° for 15 min;Obtained by Fries rearrangement of pyrocatechol dipropionate with aluminium chloride in the presence of pyrocatechol, in nitrobenzene at 80° for 1 h (37%) or in nitromethane at r.t. for 72 h (76%) Also obtained by Fries rearrangement of o-methoxyphenyl propionate (1 mol) by aluminium chloride (2 mol) without solvent at 140° for 2 h (51–55%) or in nitrobenzene at 80° for 30–60 min. A demethylation occurs during the reaction. Also obtained by acylation of pyrocatechol with propionic acidin the presence of boron trifluoride, at 150° for 2 h in a sealed tube (36%)in the presence of polyphosphoric acid for 15 min in a boiling water bath (12%) Preparation by demethylation of 4-hydroxy-3-methoxypropiophenone with refluxing pyridinium chloride for 10 min (80%) Also obtained when propiovanillone was heated with an alkali sulfide under conditions used in the kraft cooking process.