Basic information
- CAS
372-31-6- Standard SMILES
CCOC(=O)CC(=O)C(F)(F)F- InChIKey
OCJKUQIPRNZDTK-UHFFFAOYSA-N- Molecular formula
- C6H7F3O3
- Average molar mass
- 184.11 g/mol
- Monoisotopic mass
- 184.03472874
Overview
structure in first source
Names & identifiers
- Preferred name
- Ethyl 4,4,4-trifluoroacetoacetate
- IUPAC
- ethyl 4,4,4-trifluoro-3-oxobutanoate
- English name
- Ethyl 4,4,4-trifluoroacetoacetate
- Molecular formula
- C6H7F3O3
- Molecular weight
- 184.11
Names & synonyms
Ethyl 4,4,4-trifluoroacetoacetate372-31-6Ethyl (trifluoroacetyl)acetateethyl-4,4,4-trifluoroacetoacetateButanoic acid, 4,4,4-trifluoro-3-oxo-, ethyl esterAcetoacetic acid, 4,4,4-trifluoro-, ethyl esterAI3-52657NSC-42739KM9XB46R5TDTXSID5059905RefChem:138724DTXCID8039299
Show more names
ETFAAETHYL 3-OXO-4,4,4-TRIFLUOROACETOACETATE4,4,4-trifLAKOS B020306uoroacetoacetateTIMTEC-BB SBB008825Ethyl 4,4,4-trifluorTrifluoroacylacidester
206-750-7Ethyl 4,4,4-trifluoro-3-oxobutanoateEthyl trifluoroacetoacetate4,4,4-trifluoro-3-oxobutanoic acid ethyl ester4,4,4-Trifluoroacetoacetic acid ethyl esterETHYL 4,4,4-TRIFLUORO-3-OXOBUTYRATEMFCD00000424Ethyl 3-oxo-4,4,4-trifluorobutyrate
Database identifiers
- CAS
372-31-6- PubChem CID
- 67793
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 185
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Halogenated Esters
PFAS
PFAS -> PFAS identified in REACH Regulation EC No. 1272/2008
PFAS -> Suspected persistent, mobile, toxic (PMT) PFAS or PFAS-like compounds
SpringerMaterials PropertiesOptical coefficient
Vapor Pressure6.0 [mmHg]
Physical Description
Liquid
Colorless liquid; [Alfa Aesar MSDS]
Physicochemical properties
- Melting point
- -39 °C · -39 °C
- Boiling point
- 129 · 129-130 °C(lit.)
- Density
- 1.259 g/mL · 1.259 g/mL at 25 °C(lit.)
- vapor pressure
- 8 hPa · 8hPa at 20℃
- refractive index
- 20 · n20/D 1.375(lit.)
- Flash point
Safety & regulation
GHS classification
GHS Classification
Warning
H226 (99.5%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P264, P270, P273, P280, P301+P317, P302+P352, P303+P361+P353, P321, P330, P332+P317, P362+P364, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 222 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Butanoic acid, 4,4,4-trifluoro-3-oxo-, ethyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Butanoic acid, 4,4,4-trifluoro-3-oxo-, 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)
Status: Cease Manufacture Update: 11-01-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/12161
Ethyl 4,4,4-trifluoroacetoacetate: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryAn irritant; Toxic by ingestion; [Alfa Aesar MSDS] See Ethyl trifluoroacetate.
Hazard Classes and CategoriesFlam. Liq. 3 (99.5%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 2
- tsca
- TSCA listed
- ridadr
- UN 3272 3/PG 3
- hs_code
- 29183000
- risk_code
- 10-22-52/53
- Signal word
- Warning
Chemistry & industry
Uses & manufacturing
UsesUsed to make fine chemicals; [ExPub: ECHA REACH Registrations]
U.S. Production2023: 270,904 lb
Consumer UsesAnti-adhesive/cohesive
Industry UsesAnti-adhesive/cohesive
General Manufacturing Information
Paint and Coating Manufacturing
Butanoic acid, 4,4,4-trifluoro-3-oxo-, ethyl ester: ACTIVE
Applications
UsesIntermediate for agro chemicals and pharmaceuticals (mefloquine). Product Data Sheet
UsesEthyl 4,4,4-trifluoroacetoacetate is used in the synthesis of fluorinated 2-thiouracil analogs as antithyroid agents.
UsesWidely used in the synthetic process of medicine, pesticides and organic intermediate.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
205 records
Compound notes
Loading…