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

HCID 178809453CAS 141860-78-8
Substructure searchFind 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
English name
(Z)-3-Amino-4,4,4-trifluorocrotonic acid ethyl ester
Molecular formula
C6H8F3NO2
Molecular weight
183.13

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
3-fluorocrotonic acid ethyl ester
(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
141860-78-8
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 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
6
Rotatable bonds
3
Heavy atoms
12

Experimental & physicochemical properties

Physical DescriptionLiquid

Physicochemical properties

Boiling point
226 · 226.0±40.0 °C(Predicted)
Density
1.266 · 1.266±0.06 g/cm3(Predicted)
pka
0.76 · 0.76±0.70(Predicted)

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%)

Chemistry & industry

Uses & manufacturing

U.S. Production2023: 700,000 - <850,000 lb
Industry UsesIntermediate
General Manufacturing Information · 2 items

Pesticide, Fertilizer, and Other Agricultural Chemical Manufacturing

2-Butenoic acid, 3-amino-4,4,4-trifluoro-, ethyl ester: ACTIVE

Applications

UsesEthyl-3-amino-4,4,4-trifluoro-2-butenoate is a starting material in the synthetic preparation of 6-(trifluoromethyl)cytosines and 6-(trifluoromethyl)uracils.

Upstream & downstream products

Suppliers8 total

Labnetwork lnc.+86-27-50766799 +86-18062016861 · [email protected]
上海拓目化工有限公司13391076197 · [email protected]
济南尚博生物科技有限公司+8615866703830 · [email protected]
上海凯为化学科技有限公司021-58461859 15821823057 · [email protected]
济南光尘医药科技有限公司18563726319 · [email protected]

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