1-(2-Hydroxy-5-methoxyphenyl)ethan-1-one
1-(2-HYDROXY-5-METHOXYPHENYL)ETHAN-1-ONE · 1-(2-HYDROXY-5-METHOXYPHENYL)ETHANONE · Ethanone, 1-(2-hydroxy-5-methoxyphenyl)- · 2-HYDROXY-5-METHOXYACETOPHENONE · 2'-Hydro · NSC 338218 · ASISCHEM D38760 · sulfosulfamic acid
식별자 및 물리적 특성
| CAS No. | 705-15-7 |
|---|---|
| 분자식 | C9H10O3 |
| 평균 분자량 | 166.17 g/mol |
| 단동위원소 질량 | 166.06299418 g/mol |
| SMILES | COc1ccc(O)c(C(C)=O)c1 |
| InChIKey | MLIBGOFSXXWRIY-UHFFFAOYSA-N |
| PubChem CID | 69714 |
| ChEMBL | CHEMBL5266130 |
| EC No. | 211-882-3 |
| DTXSID | DTXSID40220765 |
화학 및 물리적 성질
| XLogP | 2 |
|---|---|
| 극성 표면적 | 46.5 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 12 |
| 형식 전하 | 0 |
| 복잡도 | 167 |
| Physical Description | Yellow crystalline powder[Alfa Aesar MSDS] |
| Kovats Retention Index | 14161422.31461.3 |
| 녹는점 | 52 °C(lit.) |
| 끓는 점 | 254.38°C (rough estimate) |
| 밀도 | 1.1708 (rough estimate) |
| 굴절률 | 1.5500 (estimate) |
| 인화점 | >230 °F |
| 저장 조건 | Inert atmosphere,Room Temperature |
| 용해도 | Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc. |
| 물리적 상태 | 결정성 분말 |
| pKa(산도 계수) | 10.65±0.18(Predicted) |
| 색상 | 노란색 |
| 냄새 | Aromatic, somewhat medicinal, warm, woody -the herbaceous odour of good tenacity. |
| BRN | 1239364 |
| InChI | 1S/C9H10O3/c1-6(10)8-5-7(12-2)3-4-9(8)11/h3-5,11H,1-2H3 |
| InChIKey | MLIBGOFSXXWRIY-UHFFFAOYSA-N |
| SMILES | COc1ccc(O)c(c1)C(C)=O |
| NIST | Ethanone, 1-(2-hydroxy-5-methoxyphenyl)-(705-15-7) |
화학적 성질
yellow crystalline powder
안전 및 규제
| GHS 분류 | DangerH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H318 (83.3%): Causes serious eye damage [Danger Serious eye damage/eye irritation]H319 (16.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (97.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| 유해성 요약 | A skin and strong eye irritant[Alfa Aesar MSDS] See Acetophenone. |
| Hazard Classes and Categories | Skin Irrit. 2 (100%)Eye Dam. 1 (83.3%)Eye Irrit. 2 (16.7%)STOT SE 3 (97.9%) |
| 수질 위해 등급(WGK) | 3 |
| 관세 코드 | 29145090 |
| 위험 문구(R) | 37/38-41-36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-37/39-36/37/39-22 |
| 위험 참고 사항 | Irritant |
| 위험 등급 | Eye Dam. 1Skin Irrit. 2STOT SE 3 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
2′-Hydroxy-5′-methoxyacetophenone is observed as a side reaction product of elbs persulphate oxidation of phenols. 2-Hydroxy-5-methoxyacetophenone is also used to prepare substituted chromanone and chromone derivatives as sirtuin 2-selective inhibitors.
일반 설명
2′-Hydroxy-5′-methoxyacetophenone is observed as a side reaction product of elbs persulphate oxidation of phenols.
제조 및 합성 방법
제조 방법
reparation by reaction of dimethyl sulfate on 2,5-dihydroxyacetophenone, with potassium carbonate in acetone at r.t. (74%) ; with aqueous sodium hydroxide solution at reflux (35%).