Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
아세토초산아닐리드
아세토아세트아닐리드 · 아세토초산아닐리드 · AAA · 3-OXO-N-PHENYLBUTANAMIDE · AAN · ethyl 3-oxo-3-(phenylamino)propanoate · Acetoacetanilid · n-phenylacetoacetamide
식별자 및 물리적 특성
| CAS No. | 102-01-2 |
|---|---|
| 분자식 | C10H11NO2 |
| 평균 분자량 | 177.2 g/mol |
| 단동위원소 질량 | 177.07897859 g/mol |
| SMILES | CC(=O)CC(=O)Nc1ccccc1 |
| InChIKey | DYRDKSSFIWVSNM-UHFFFAOYSA-N |
| PubChem CID | 7592 |
| ChEMBL | CHEMBL1604429 |
| EC No. | 202-996-4 |
| DTXSID | DTXSID0024397 |
| 현지명 | 아세토초산아닐리드 |
화학 및 물리적 성질
| XLogP | 1.5 |
|---|---|
| 극성 표면적 | 46.2 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 3 |
| 무거운 원자 수 | 13 |
| 형식 전하 | 0 |
| 복잡도 | 195 |
| 물질 분류 | Nitrogen Compounds -> Other Aromatics (Nitrogen) |
| SpringerMaterials Properties | Crystal structure |
| 밀도 | 1.26 at 68 °F (NTP, 1992) - Denser than waterwill sink1.26 g/ml at 20 °C |
| Color/Form | WHITE CRYSTALLINE SOLIDPLATES OR NEEDLES FROM BENZENE OR PETROLEUM ETHER |
| 용해도 | less than 1 mg/mL at 70 °F (NTP, 1992)SLIGHTLY SOL IN WATERSOL IN ALC, CHLOROFORM, ETHER, HOT BENZENE, ACID, HOT PETROLEUM ETHER, ALKALI HYDROXIDE SOLN /KETO FORM/SOL IN ALKALISoluble in oxygenated and chlorinated solvents.클로로포름(약간 용해됨), 메탄올(약간 용해됨) |
| 인화점 | 325 °F (NTP, 1992)162.7 °C365 °F185 °C (OPEN CUP) |
| 끓는 점 | Decomposes (NTP, 1992)BOILING POINT: DECOMPOSES129°C 24mm |
| Decomposition | SEE ANILINE. ...WHEN HEATED TO DECOMP, IT EMITS HIGHLY TOXIC FUMES. /ANILINE/ |
| 녹는점 | 187 °F (NTP, 1992)86 °CGIVES VIOLET COLOR WITH FERRIC CHLORIDEMELTING POINT: 85 °C /KETO FORM/83-88 °C (lit.) |
| 증기압 | 0.01 mmHg at 68 °F (NTP, 1992)0.01 [mmHg]5.2X10-5 mm Hg at 25 °C0-0.013Pa at 20-50℃ |
| Physical Description | Acetoacetanilide is a white crystalline solid. (NTP, 1992)CBIDry PowderWhite solid[Hawley] White, odorless crystalline powder[Alfa Aesar MSDS] |
| Stability/Shelf Life | ENOL FORM IS UNSTABLE |
| 증기 밀도 | 6.1 (vs air) |
| 굴절률 | 1.5168 (estimate) |
| 저장 조건 | Refrigerator |
| pKa(산도 계수) | 12.21±0.46(Predicted) |
| 물리적 상태 | 결정성 분말 |
| 색상 | 하얀색 |
| 생물학적 소스 | synthetic |
| 용해도 | 5g/L(20℃) |
| Merck | 14,58 |
| BRN | 473419 |
| 헨리 상수 | 2.3×106 mol/(m3Pa) at 25℃, HSDB (2015) |
| 안정성 | 안정적인. 타기 쉬운. 강한 산화제와 호환되지 않습니다. |
| InChI | 1S/C10H11NO2/c1-8(12)7-10(13)11-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,11,13) |
| InChIKey | DYRDKSSFIWVSNM-UHFFFAOYSA-N |
| SMILES | CC(=O)CC(=O)Nc1ccccc1 |
| LogP(분배 계수) | 0.93 at 23℃ |
| NIST | Butanamide, 3-oxo-N-phenyl-(102-01-2) |
| EPA | Acetoacetanilide (102-01-2) |
화학적 성질
White to off-white powder
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 2.5% (12 of 477) of reports.WarningH302 (97.3%): Harmful if swallowed [Warning Acute toxicity, oral]P260, P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P319, P321, P330, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 477 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Chemical: Butanamide, 3-oxo-N-phenyl-Butanamide, 3-oxo-N-phenyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Butanamide, 3-oxo-N-phenyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 27-06-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/14590Acetoacetanilide: Does not have an individual approval but may be used under an appropriate group standard |
| 화재 위험 | This chemical is combustible. (NTP, 1992) |
| 화재 가능성 | FIRE HAZARD: SLIGHT, WHEN EXPOSED TO HEAT OR FLAME. |
| 건강 유해성 | ACUTE/CHRONIC HAZARDS: This compound is a weak allergen. When heated to decomposition it emits toxic fumes. (NTP, 1992) |
| 유해성 요약 | Reports of reversible eye burns in humansNot irritating to skin and mildly irritating to eyes of rabbitsNo evidence of skin sensitization in guinea pigsCauses slight methemoglobinemia and significant formation of Heinz bodies in cats following single oral administration of 100 mg/kgHemolytic anemia and corresponding injury to liver, spleen, and kidneys observed in 28-day oral study of rats (850 mg/kg/day and, to some extent, at 100 mg/kg/day)Emergency treatment: PhenacetinPhenacetin was used as a pain-relieving drug, but has not been available in the US since 1983. Can cause methemoglobinemia after ingestion >1 gram/dayCan cause renal papillary necrosis following ingestion of large doses for years[HSDB] A weak allergen[CAMEO] A mild skin irritant |
용도
용도
Acetoacetanilide is used as intermediate for the manufacture of organic pigments and dyestuffs.
일반 설명
White crystalline solid.