4'-히드록시프로피오페논
4'-하이드록시프로피오페논 · 4'-히드록시프로피오페논 · PHP · ACETANISOLE · 4-ACETYLANISOLE · FEMA 2005 · 1-(4-METHOXYPHENYL)ETHANONE · 1-(4-hydroxyphenyl)propan-1-one
식별자 및 물리적 특성
| CAS No. | 70-70-2 |
|---|---|
| 분자식 | C9H10O2 |
| 평균 분자량 | 150.17 g/mol |
| 단동위원소 질량 | 150.06807956 g/mol |
| SMILES | CCC(=O)c1ccc(O)cc1 |
| InChIKey | RARSHUDCJQSEFJ-UHFFFAOYSA-N |
| PubChem CID | 6271 |
| ChEMBL | CHEMBL312311 |
| ChEBI | CHEBI:32352 |
| EC No. | 200-743-2 |
| DTXSID | DTXSID8023426 |
| 현지명 | 4'-히드록시프로피오페논 |
화학 및 물리적 성질
| XLogP | 2 |
|---|---|
| 극성 표면적 | 37.3 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 11 |
| 형식 전하 | 0 |
| 복잡도 | 134 |
| 녹는점 | 36-38 °C(lit.) |
| 끓는 점 | 152-154 °C26 mm Hg(lit.) |
| 밀도 | 1.09 g/cm3 (20℃) |
| 굴절률 | 1.5360 (estimate) |
| FEMA | 2005 | ACETANISOLE |
| 인화점 | >230 °F |
| 저장 조건 | Store below +30°C. |
| 용해도 | 메탄올: 0.1 g/mL, 투명 |
| pKa(산도 계수) | 8.87±0.26(Predicted) |
| 물리적 상태 | 고체 |
| 색상 | 하얀색 |
| 용해도 | 0.34 g/l (15 ºC) |
| Merck | 14,7044 |
| BRN | 907511 |
| InChI | 1S/C9H10O2/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3 |
| InChIKey | RARSHUDCJQSEFJ-UHFFFAOYSA-N |
| SMILES | CCC(=O)c1ccc(O)cc1 |
| LogP(분배 계수) | 2.030 |
| NIST | 1-Propanone, 1-(4-hydroxyphenyl)-(70-70-2) |
| EPA | 1-Propanone, 1-(4-hydroxyphenyl)- (70-70-2) |
화학적 성질
white powder
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 2.1% (1 of 48) of reports.WarningH315 (95.8%): 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 48 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | 1-Propanone, 1-(4-hydroxyphenyl)-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Irrit. 2 (95.8%) |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | UH1925000 |
| 독성 | LD50 orally in Rabbit: 11800 mg/kg |
| 관세 코드 | 29145000 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xn,Xi |
| 안전 문구(S) | 37-24/25-36-26 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
Intermediates of Liquid Crystals
제조 및 합성 방법
제조 방법
Preparation by Fries rearrangement of phenyl propionatewith aluminium chloride in refluxing carbon disulfide then at 130–150° for 2–3 h after solvent elimination (45–50%)with aluminium chloride in nitrobenzene at 50° for 18 h (72%) or at 20° for 48 h (60%) with aluminium chloride in nitromethane at 20° for 7–8 days (80%) with aluminium chloride in chlorobenzene using microwave irradiation for 3 min at 106° (62%) with aluminium chloride in ethylene dichloride at 95° for 5 h or in heptane at 80–90° for 7 h (36%), in benzene or in tetrachloroethane at 80°; with aluminium chloride in the presence of propionyl chloride at 50–60° for 6 h (49%)with aluminium chloride without solvent at 50° for 10 h with titanium tetrachloride in nitromethane at 20° for 7 days (56%) or without solvent at 50° for 10 h (39%) with polyphosphoric acid at 100° (61%) with boron trifluoride at 50° for 3 h (46%) with stannic chloride at 50° for 3 h (10%).