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)-

https://huagongshe.com/en/chemical/178809453

Ethyl 3-amino-4,4,4-trifluorocrotonate molecular structure

Identifiers & Physical Properties

CAS No.	141860-78-8
Molecular formula	C6H8F3NO2
Average molar mass	183.13 g/mol
SMILES	CCOC(=O)/C=C(\N)C(F)(F)F
InChIKey	NXVKRKUGIINGHD-ARJAWSKDSA-N
EC No.	609-360-9

Chemical & Physical Properties

XLogP	1.5
Topological polar surface area	52.3
Hydrogen bond donors	1
Hydrogen bond acceptors	6
Rotatable bonds	3
Heavy atoms	12
Formal charge	0
Complexity	197
Physical Description	Liquid
Boiling point	226.0±40.0 °C(Predicted)
Density	1.266±0.06 g/cm3(Predicted)
pKa (acidity coefficient)	0.76±0.70(Predicted)

Safety & Regulations

GHS classification	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.
Regulatory information	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%)

Applications & Uses

Uses

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.