Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
5-아세틸살리실아미드
5-아세틸살리실아미드 · 5-Acetyl · LABEIM-I · JACS-40187-51-7 · 5-Acetylsalicyamide · 5-Acetosalicylamide · 5-Acetylsalicylamid · 5 cetylsalicylamide
식별자 및 물리적 특성
| CAS No. | 40187-51-7 |
|---|---|
| 분자식 | C9H9NO3 |
| 평균 분자량 | 179.17 g/mol |
| 단동위원소 질량 | 179.05824315 g/mol |
| SMILES | CC(=O)c1ccc(O)c(C(N)=O)c1 |
| InChIKey | LWAQTCWTCCNHJR-UHFFFAOYSA-N |
| PubChem CID | 198212 |
| ChEMBL | CHEMBL3186004 |
| EC No. | 254-830-5 |
| DTXSID | DTXSID2057736 |
| 현지명 | 5-아세틸살리실아미드 |
화학 및 물리적 성질
| XLogP | 1.6 |
|---|---|
| 극성 표면적 | 80.4 |
| 수소 결합 공여자 수 | 2 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 13 |
| 형식 전하 | 0 |
| 복잡도 | 227 |
| 녹는점 | 220-222 °C(lit.) |
| 끓는 점 | 311.69°C (rough estimate) |
| 밀도 | 1.2822 (rough estimate) |
| 굴절률 | 1.5600 (estimate) |
| 저장 조건 | Sealed in dry,Room Temperature |
| 용해도 | DMSO(약간 용해됨), 메탄올(약간 용해됨) |
| pKa(산도 계수) | 6.57±0.18(Predicted) |
| 물리적 상태 | 고체 |
| 색상 | 흰색에서 밝은 갈색까지 |
| InChI | InChI=1S/C9H9NO3/c1-5(11)6-2-3-8(12)7(4-6)9(10)13/h2-4,12H,1H3,(H2,10,13) |
| InChIKey | LWAQTCWTCCNHJR-UHFFFAOYSA-N |
| SMILES | C(N)(=O)C1=CC(C(C)=O)=CC=C1O |
화학적 성질
cream to beige powder
안전 및 규제
| GHS 분류 | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]H312 (83%): Harmful in contact with skin [Warning Acute toxicity, dermal]H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H332 (83%): Harmful if inhaled [Warning Acute toxicity, inhalation]H335 (97.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 47 reports by companies from 6 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 | Status: Active Update: 07-12-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/27472 |
| Hazard Classes and Categories | Acute Tox. 4 (100%)Acute Tox. 4 (83%)Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (97.9%) |
| 수질 위해 등급(WGK) | 3 |
| RTECS 번호 | CU8702280 |
| 관세 코드 | 2924.29.7790 |
| 위험 문구(R) | 20/21/22-36/37/38-22 |
| 위험 표시 | Xn |
| 안전 문구(S) | 26-36-37/39 |