Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
(Z)-3-아미노-4,4,4-트리플루오로크로톤산에틸에스테르
(Z)-3-아미노-4,4,4-트리플루오로크로톤산에틸에스테르 · 3-fluorocrotonic acid ethyl ester · (Z)-3-Amino-4,4,4-trifluorocrotonic acid ethyl ester · 2-Butenoic acid, 3-amino-4,4,4-trifluoro-, ethyl ester, (2Z)-
식별자 및 물리적 특성
| CAS No. | 141860-78-8 |
|---|---|
| 분자식 | C6H8F3NO2 |
| 평균 분자량 | 183.13 g/mol |
| SMILES | CCOC(=O)/C=C(\N)C(F)(F)F |
| InChIKey | NXVKRKUGIINGHD-ARJAWSKDSA-N |
| EC No. | 609-360-9 |
| 현지명 | (Z)-3-아미노-4,4,4-트리플루오로크로톤산에틸에스테르 |
화학 및 물리적 성질
| XLogP | 1.5 |
|---|---|
| 극성 표면적 | 52.3 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 6 |
| 회전 가능 결합 수 | 3 |
| 무거운 원자 수 | 12 |
| 형식 전하 | 0 |
| 복잡도 | 197 |
| Physical Description | Liquid |
| 끓는 점 | 226.0±40.0 °C(Predicted) |
| 밀도 | 1.266±0.06 g/cm3(Predicted) |
| pKa(산도 계수) | 0.76±0.70(Predicted) |
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 1.7% (1 of 59) of reports.DangerH302 (88.1%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P316, 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 59 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | 2-Butenoic acid, 3-amino-4,4,4-trifluoro-, ethyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2-Butenoic acid, 3-amino-4,4,4-trifluoro-, ethyl ester 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)PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.2-Butenoic acid, 3-amino-4,4,4-trifluoro-, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Acute Tox. 4 (88.1%)Acute Tox. 4 (100%) |
용도
용도
Ethyl-3-amino-4,4,4-trifluoro-2-butenoate is a starting material in the synthetic preparation of 6-(trifluoromethyl)cytosines and 6-(trifluoromethyl)uracils.