Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
벤질4-하이드록시페닐케톤
벤질4-하이드록시페닐케톤 · 4-HYDROXYDEOXYBENZOIN · 4'-HYDROXYDEOXYBENZOIN · 4-Hydroxydesoxybenzoin · p-(Phenylacetyl)phenol · 4-HYDROXYDEOXYBENZOIN 97% · Benzyl p-hydroxyphenyl ketone · 4-HYDROXYPHENYL BENZYL KETONE
식별자 및 물리적 특성
| CAS No. | 2491-32-9 |
|---|---|
| 분자식 | C14H12O2 |
| 평균 분자량 | 212.24 g/mol |
| 단동위원소 질량 | 212.08372962 g/mol |
| SMILES | O=C(Cc1ccccc1)c1ccc(O)cc1 |
| InChIKey | JBQTZLNCDIFCCO-UHFFFAOYSA-N |
| PubChem CID | 75607 |
| ChEMBL | CHEMBL1904584 |
| ChEBI | CHEBI:192647 |
| EC No. | 219-654-5 |
| DTXSID | DTXSID30179617 |
| 현지명 | 벤질4-하이드록시페닐케톤 |
화학 및 물리적 성질
| XLogP | 2.8 |
|---|---|
| 극성 표면적 | 37.3 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 3 |
| 무거운 원자 수 | 16 |
| 형식 전하 | 0 |
| 복잡도 | 223 |
| 녹는점 | 148-151 °C (lit.) |
| 끓는 점 | 403.3±20.0 °C(Predicted) |
| 밀도 | 1.178±0.06 g/cm3(Predicted) |
| 저장 조건 | Sealed in dry,Room Temperature |
| 용해도 | 메탄올에 용해됨 |
| 물리적 상태 | powder to crystal |
| pKa(산도 계수) | 8.12±0.15(Predicted) |
| 색상 | White to Orange to Green |
| InChI | 1S/C14H12O2/c15-13-8-6-12(7-9-13)14(16)10-11-4-2-1-3-5-11/h1-9,15H,10H2 |
| InChIKey | JBQTZLNCDIFCCO-UHFFFAOYSA-N |
| SMILES | Oc1ccc(cc1)C(=O)Cc2ccccc2 |
화학적 성질
Cream crystalline powder
안전 및 규제
| GHS 분류 | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (97.5%): 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, 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 40 reports by companies from 3 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. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (97.5%) |
| 수질 위해 등급(WGK) | 3 |
| 관세 코드 | 29145000 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-37/39 |
| 위험 등급 | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 저장 분류 | 11 - Combustible Solids |
제조 및 합성 방법
제조 방법
– Obtained by reaction of phenylacetic acid with phenol, in the presence of zinc chloride (Nencki reaction), in the presence of zinc chloride and phosphorous oxychloride for 24 h at r.t. (75%) ; in the presence of polyphosphoric acid in a boiling water bath for 15 min (28%) or at 100° (19%) ; in the presence of boron trifluoride at 80° for 2 h (87%) ; in the presence of boron trifluoride etherate under argon on a water bath for 1.5 h (75%).