3-히드록시벤조페논
3-히드록시벤조페논 · 3-하이드록시벤조페논 · M-BENZOYL PHENOL · 3-Hydroxybenzophenone · M-HYDROXYBENZOPHENONE · 3-Hydroxybenzophenone,99% · (3-Hydroxyphenyl)(phenyl)methanone · Methanone, (3-hydroxyphenyl)phenyl-
식별자 및 물리적 특성
| CAS No. | 13020-57-0 |
|---|---|
| 분자식 | C13H10O2 |
| 평균 분자량 | 198.22 g/mol |
| 단동위원소 질량 | 198.06807956 g/mol |
| SMILES | O=C(c1ccccc1)c1cccc(O)c1 |
| InChIKey | SHULEACXTONYPS-UHFFFAOYSA-N |
| PubChem CID | 83050 |
| ChEMBL | CHEMBL107103 |
| EC No. | 235-879-1 |
| DTXSID | DTXSID4047880 |
| 현지명 | 3-히드록시벤조페논 |
화학 및 물리적 성질
| XLogP | 3 |
|---|---|
| 극성 표면적 | 37.3 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 15 |
| 형식 전하 | 0 |
| 복잡도 | 219 |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| 녹는점 | 113-115 °C (lit.) |
| 끓는 점 | 295.53°C (rough estimate) |
| 밀도 | 1.1184 (rough estimate) |
| 굴절률 | 1.5954 (estimate) |
| 저장 조건 | Inert atmosphere,Room Temperature |
| 용해도 | 클로로포름, DCM에 용해됩니다, 에틸아세테이트. |
| pKa(산도 계수) | 9.18±0.10(Predicted) |
| 물리적 상태 | 고체 |
| 색상 | 하얀색 |
| InChI | 1S/C13H10O2/c14-12-8-4-7-11(9-12)13(15)10-5-2-1-3-6-10/h1-9,14H |
| InChIKey | SHULEACXTONYPS-UHFFFAOYSA-N |
| SMILES | Oc1cccc(c1)C(=O)c2ccccc2 |
| NIST | M-hydroxybenzophenone(13020-57-0) |
화학적 성질
light beige to brown-grey 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 |
| RTECS 번호 | PC4959730 |
| 관세 코드 | 29145090 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-37/39-36 |
| 위험 등급 | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
3-Hydroxybenzophenone is a benzophenone metabolite with potential estrogenic and anti-androgenic activity. is a more attractive hydrogen bonding co-material for MCPBA, as the 3-hydroxyl group is unable to form an intramolecular hydrogen bond. It is commonly used as a radical and cationic photo initiators.
제조 및 합성 방법
제조 방법
Preparation by aromatization of 5-benzoyl-2- cyclohexenone, in the presence of 10% Pd/C in refluxing xylene for 6 h (60%) in the presence of lithium bromide and cupric bromide in refluxing acetonitrile for 1 h (75%).