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Ethyl 3-amino-4,4,4-trifluorocrotonate
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)-
Identifikatoren & physikalische Daten
| CAS No. | 141860-78-8 |
|---|---|
| Summenformel | C6H8F3NO2 |
| Durchschnittliche Molmasse | 183,13 g/mol |
| SMILES | CCOC(=O)/C=C(\N)C(F)(F)F |
| InChIKey | NXVKRKUGIINGHD-ARJAWSKDSA-N |
| EC No. | 609-360-9 |
Chemische & physikalische Eigenschaften
| XLogP | 1,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 52,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 6 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 197 |
| Physical Description | Liquid |
| Siedepunkt | 226.0±40.0 °C(Predicted) |
| Dichte | 1.266±0.06 g/cm3(Predicted) |
| pKa (Säurekonstante) | 0.76±0.70(Predicted) |
Sicherheit & Vorschriften
| GHS-Einstufung | 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. |
|---|---|
| Regulatorische Informationen | 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%) |
Anwendungen & Verwendung
Verwenden
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.