Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
4-(4-Methylphenyl)-4-oxobutanoic acid
3-(4-METHYLBENZOYL)PROPANOIC ACID · 4-(4-METHYLPHENYL)-4-OXOBUTANOIC ACID · AURORA 7994 · AKOS BB-9554 · AKOS BBS-00003761 · Zolpidem Impurity 11 · Zolpidem EP Impurity C · Tolyoyl Propionic acid
식별자 및 물리적 특성
| CAS No. | 4619-20-9 |
|---|---|
| 분자식 | C11H12O3 |
| 평균 분자량 | 192.21 g/mol |
| 단동위원소 질량 | 192.07864424 g/mol |
| SMILES | Cc1ccc(C(=O)CCC(=O)O)cc1 |
| InChIKey | OEEUWZITKKSXAZ-UHFFFAOYSA-N |
| PubChem CID | 244162 |
| ChEMBL | CHEMBL1483046 |
| EC No. | 610-285-9 |
| DTXSID | DTXSID00288225 |
화학 및 물리적 성질
| XLogP | 1.9 |
|---|---|
| 극성 표면적 | 54.4 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 4 |
| 무거운 원자 수 | 14 |
| 형식 전하 | 0 |
| 복잡도 | 215 |
| 녹는점 | 127-130 °C(lit.) |
| 끓는 점 | 288.19°C (rough estimate) |
| 밀도 | 1.1430 (rough estimate) |
| 굴절률 | 1.5340 (estimate) |
| 저장 조건 | Sealed in dry,Room Temperature |
| 물리적 상태 | powder to crystal |
| pKa(산도 계수) | 4.57±0.17(Predicted) |
| 색상 | 흰색에서 거의 흰색 |
| 용해도 | 불용성 |
| BRN | 2099653 |
| InChI | 1S/C11H12O3/c1-8-2-4-9(5-3-8)10(12)6-7-11(13)14/h2-5H,6-7H2,1H3,(H,13,14) |
| InChIKey | OEEUWZITKKSXAZ-UHFFFAOYSA-N |
| SMILES | Cc1ccc(cc1)C(=O)CCC(O)=O |
화학적 성질
White to light beige 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 (97.8%): 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 45 reports by companies from 5 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 (97.8%) |
| 수질 위해 등급(WGK) | 3 |
| 관세 코드 | 2915601990 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-36 |
| 위험 등급 | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
3-(4-Methylbenzoyl)propionic acid can be used as an intermediate in agrochemical, pharmaceutical and dyestuff field
일반 설명
4-(4-Methylphenyl)-4-oxobutyric acid is an organic building block. It is a commercial corrosion inhibitor.