Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
아세토아세트-오르토-톨루이디드
아세토아세트-오르토-톨루이디드 · o-아세토아세토톨루이다이드 · 2-메틸아세토아세트아닐라이드 · N-(2-메틸페닐)-3-오쏘부탄아마이드 · O-메틸아세트토아세트아닐라이드 · 아세토아세트-O-톨루이다이드 · 아세토아세트산 2-메틸아닐라이드 · 아세토아세틸-2-메틸아닐라이드
식별자 및 물리적 특성
| CAS No. | 93-68-5 |
|---|---|
| 분자식 | C11H13NO2 |
| 평균 분자량 | 191.23 g/mol |
| 단동위원소 질량 | 191.09462866 g/mol |
| SMILES | CC(=O)CC(=O)Nc1ccccc1C |
| InChIKey | TVZIWRMELPWPPR-UHFFFAOYSA-N |
| PubChem CID | 7154 |
| ChEMBL | CHEMBL1893178 |
| EC No. | 202-267-0 |
| DTXSID | DTXSID3026562 |
| 현지명 | 아세토아세트-오르토-톨루이디드 |
화학 및 물리적 성질
| XLogP | 1.3 |
|---|---|
| 극성 표면적 | 46.2 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 3 |
| 무거운 원자 수 | 14 |
| 형식 전하 | 0 |
| 복잡도 | 225 |
| Food Contact Substances | FCS -> FDA Cumulative Estimated Daily Intake (CEDI) |
| Physical Description | CBI |
| Collision Cross Section | 154.9 Ų [M+Na]+ [CCS Type: DTBuffer gas: N2Ionization: ESI+Dataset: TOXCASTSource Identifier: DTXSID3026562] |
| 녹는점 | 104-106 °C(lit.) |
| 끓는 점 | 326.97°C (rough estimate) |
| 밀도 | 1.06 |
| 증기압 | 0.01 hPa ( 20 °C) |
| 굴절률 | 1.5220 (estimate) |
| 인화점 | 143°C |
| 저장 조건 | Sealed in dry,Room Temperature |
| 물리적 상태 | powder to crystal |
| pKa(산도 계수) | 11.22±0.46(Predicted) |
| 색상 | 크리스탈 |
| BRN | 2099098 |
| InChI | 1S/C11H13NO2/c1-8-5-3-4-6-10(8)12-11(14)7-9(2)13/h3-6H,7H2,1-2H3,(H,12,14) |
| InChIKey | TVZIWRMELPWPPR-UHFFFAOYSA-N |
| SMILES | N(c1c(cccc1)C)C(=O)CC(=O)C |
| LogP(분배 계수) | 0.9 at 23℃ |
| NIST | Butanamide, n-(2-methylphenyl)-3-oxo-(93-68-5) |
| EPA | Butanamide, N-(2-methylphenyl)-3-oxo- (93-68-5) |
화학적 성질
White to off-white powder
안전 및 규제
| GHS 분류 | WarningH302+H312+H332 (16.1%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oralacute toxicity, dermalacute toxicity, inhalation]P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 236 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.H302: Harmful if swallowed [Warning Acute toxicity, oral] |
|---|---|
| 규제 정보 | Chemical: Butanamide, N-(2-methylphenyl)-3-oxo-Butanamide, N-(2-methylphenyl)-3-oxo- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Butanamide, N-(2-methylphenyl)-3-oxo- 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: 20-10-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/14256Butanamide, N-(2-methylphenyl)-3-oxo-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Acute Tox. 4 (100%)Acute toxicity (Oral) - Category 4 |
| 수질 위해 등급(WGK) | 1 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | AK6550000 |
| 독성 | LD50 orl-rat: 1600 mg/kg KODAK* -,N-229,76 |
| 관세 코드 | 29242990 |
| 위험 문구(R) | 22-20/21/22 |
| 위험 표시 | Xn |
| 안전 문구(S) | 36-36/37-24/25 |
| 기존화학 물질 | KE-24832 |
| 위험 등급 | Acute Tox. 4 Oral |
| 저장 분류 | 13 - Non Combustible Solids |
용도
용도
2'-Methylacetoacetanilide is used as intermediate for the manufacture of organic pigments as well as for the manufacture of agrochemicals.