Ethyl 3-amino-4,4,4-trifluorocrotonate

HCID 5702529CAS 372-29-2

Substructure search Find similar structures

Basic information

Standard SMILES: CCOC(=O)/C=C(\N)C(F)(F)F
InChIKey: NXVKRKUGIINGHD-ARJAWSKDSA-N
Molecular formula: C6H8F3NO2
Average molar mass: 183.13 g/mol

Names & identifiers

Preferred name: Ethyl 3-amino-4,4,4-trifluorocrotonate
IUPAC: ethyl (Z)-3-amino-4,4,4-trifluorobut-2-enoate

Names & synonyms

Ethyl 3-amino-4,4,4-trifluorocrotonateRefChem:594832609-360-92-Butenoic acid, 3-amino-4,4,4-trifluoro-, ethyl ester141860-78-8ethyl 3-amino-4,4,4-trifluorobut-2-enoateethyl (Z)-3-amino-4,4,4-trifluorobut-2-enoate3-Amino-4,4,4-trifluorocrotonic Acid Ethyl Esterethyl (2Z)-3-amino-4,4,4-trifluorobut-2-enoate2-Butenoic acid, 3-amino-4,4,4-trifluoro-, ethyl ester, (2Z)-ethyl-3-amino-4,4,4-trifluorocrotonateethyl 3-amino-4,4,4-trifluoro-but-2-enoate

Show more names

(Z)-3-Amino-4,4,4-trifluorocrotonic acid ethyl esterCS-W0170643-amino-4,4,4-trifluorocrotonic ethyl esterEN300-841679F-023(Z)-ethyl 3-amino-4,4,4-trifluorobut-2-enoateMFCD00068195ethyl (Z)-3-amino-4,4,4-trifluoro-but-2-enoate

Database identifiers

CAS: 372-29-2
PubChem CID: 5702529
EC Number: 609-360-9、955-032-6
Nikkaji: J1.164.176H、J672.561I

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 52.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 3
Heavy atoms: 12
Formal charge: 0
Complexity: 197

Experimental & physicochemical properties

Physical DescriptionLiquid

Safety & regulation

GHS classification

GHS Classification · 6 items

This chemical does not meet GHS hazard criteria for 1.7% (1 of 59) of reports.

Danger

H302 (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.

Warning

Hazard information

Regulatory Information · 3 items

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 · 2 items

Acute Tox. 4 (88.1%)

Acute Tox. 4 (100%)