Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
2-Phenylpropionic acid
HYDRATROPIC ACID · DL-2-PHENYLPROPIONIC ACID · Benzeneacetic acid, .alpha.-methyl- · 2-Phenylproplonic Acid · (±)-α-methylphenylaceticacid · (±)-2-Phenylpropionic acid, (±)-Hydratropic acid · dl-PPA · 2-Phenylpropionic
식별자 및 물리적 특성
| CAS No. | 2328-24-7 |
|---|---|
| 분자식 | C9H10O2 |
| 평균 분자량 | 150.17 g/mol |
| 단동위원소 질량 | 150.06807956 g/mol |
| SMILES | CC(C(=O)O)c1ccccc1 |
| InChIKey | YPGCWEMNNLXISK-UHFFFAOYSA-N |
| PubChem CID | 10296 |
| ChEMBL | CHEMBL370925 |
| ChEBI | CHEBI:48526 |
| EC No. | 207-752-0 |
| DTXSID | DTXSID80862027 |
화학 및 물리적 성질
| XLogP | 1.9 |
|---|---|
| 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 | 136 |
| Physical Description | Solid |
| Kovats Retention Index | 1300 |
| 녹는점 | 5 °C |
| 끓는 점 | 260-262 °C (lit.) |
| 밀도 | 1.1 g/mL at 25 °C (lit.) |
| 굴절률 | n20/D 1.522(lit.) |
| 인화점 | >230 °F |
| 저장 조건 | Sealed in dry,Room Temperature |
| 용해도 | 9.9g/L |
| 물리적 상태 | 액체 |
| pKa(산도 계수) | 4.34±0.10(Predicted) |
| 색상 | 맑은 연한 노란색에서 노란색까지 |
| pH | 3 (5g/l, H2O, 20℃) |
| 용해도 | 10g/L(20℃) |
| BRN | 1863558 |
| InChI | 1S/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11) |
| InChIKey | YPGCWEMNNLXISK-UHFFFAOYSA-N |
| SMILES | CC(C(O)=O)c1ccccc1 |
| LogP(분배 계수) | 1.699 (est) |
| NIST | Benzeneacetic acid, «alpha»-methyl-(492-37-5) |
| EPA | Benzeneacetic acid, .alpha.-methyl- (492-37-5) |
화학적 성질
clear pale yellow to yellow liquid
안전 및 규제
| GHS 분류 | WarningH315 (98%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (98%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (86%): 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 50 reports by companies from 7 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. |
|---|---|
| 규제 정보 | Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)2-Phenylpropionic acid: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Irrit. 2 (98%)Eye Irrit. 2A (98%)STOT SE 3 (86%) |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| 관세 코드 | 29163900 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi,C |
| 안전 문구(S) | 26-36-37/39 |
| 위험 등급 | Eye Dam. 1Skin Corr. 1B |
| 저장 분류 | 8A - Combustible corrosive hazardous materials |
용도
용도
2-Phenylpropionic acid is used in the preparation of ibuprofen derivatives for their anti-inflammatory activity. Also used in nucleation inhibitors in Dutch resolution of diastereomers.