2',4'-Dihydroxypropiophenone
1-(2,4-DIHYDROXYPHENYL)PROPAN-1-ONE · 4-PROPIONYLRESORCINOL · LABOTEST-BB LT00261298 · 2,4-DIHYDROXYPROPIOPHENONE · 2,4- Dihydroxy benzaidehyde · 2',4'-Dihydroxypropiophenone · 2',4'-Dihydroxypropiophenone>ETHYL 2,4-DIHYDROXYPHENYL KETONE · 2',4'-Dihydroxypropiophenone,99%
식별자 및 물리적 특성
| CAS No. | 5792-36-9 |
|---|---|
| 분자식 | C9H10O3 |
| 평균 분자량 | 166.17 g/mol |
| 단동위원소 질량 | 166.06299418 g/mol |
| SMILES | CCC(=O)c1ccc(O)cc1O |
| InChIKey | LLBBBYLDTDJMNU-UHFFFAOYSA-N |
| PubChem CID | 79856 |
| ChEMBL | CHEMBL539379 |
| EC No. | 227-329-4 |
| DTXSID | DTXSID90206630 |
화학 및 물리적 성질
| XLogP | 2.2 |
|---|---|
| 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 | 95-98 °C(lit.) |
| 끓는 점 | 178 °C / 7mmHg |
| 밀도 | 1.1708 (rough estimate) |
| 굴절률 | 1.5260 (estimate) |
| 저장 조건 | RT, stored under nitrogen |
| 물리적 상태 | powder to crystal |
| pKa(산도 계수) | 8.03±0.40(Predicted) |
| 색상 | Light yellow to Yellow to Orange |
| BRN | 1238635 |
| 화장품 원료 기능 | 항산화제 |
| InChIKey | LLBBBYLDTDJMNU-UHFFFAOYSA-N |
화학적 성질
light yellow crystals or crystalline powder
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 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| 수질 위해 등급(WGK) | 3 |
| 관세 코드 | 29145090 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-37/39-24/25 |
제조 및 합성 방법
제조 방법
Preparation by reaction of propionic acid with resorcinol,in the presence of zinc chloride (Nencki reaction), at reflux (160–165°) for 15 min, at 150° for 20 min in the presence of boron trifluoride for 2 h at 70° (79%), at 80° (67%) or at 105–108° for 15 min (71%) in the presence of polyphosphoric acid for 10–20 min in a boiling water bath (65%) in the presence of 70% perchloric acid at reflux for 30 min (70%) in the presence of Amberlite IR-120 (cation exchange resin sulfonic acid type) at 160° for 2–3 h (76%) Preparation by reaction of propionitrile with resorcinol (Hoesch reaction) (75%) (65%) (46%)(35%) Preparation by reaction of propionic anhydride with resorcinolin the presence of Amberlite IR-120 (cation exchange resin sulfonic acid type) at 160° for 2–3 h (82%) in the presence of concentrated sulfuric acid (small drops) at 130° for some min (60%)Also obtained by Fries rearrangement of resorcinol dipropionatewith aluminium chloride at 180–185° for 90 min (25%) with boron trifluoride, in the presence of resorcinol, at 75° for 1 h (83%) Also obtained by reaction of ethylmagnesium bromide with 2,4-dihydroxy-N, N-diethylbenzamide in refluxing benzene (12%).