Basic information
- CAS
383-63-1- Standard SMILES
CCOC(=O)C(F)(F)F- InChIKey
STSCVKRWJPWALQ-UHFFFAOYSA-N- Molecular formula
- C4H5F3O2
- Average molar mass
- 142.08 g/mol
- Monoisotopic mass
- 142.02416406
Overview
TRIFLUOROACETIC ACID ETHYL ESTER is an organohalogen compound. It is functionally related to a carboxylic acid.
Names & identifiers
- Preferred name
- Ethyl trifluoroacetate
- IUPAC
- ethyl 2,2,2-trifluoroacetate
- English name
- Ethyl trifluoroacetate
- Molecular formula
- C4H5F3O2
- Molecular weight
- 142.08
Names & synonyms
Show more names
Database identifiers
- CAS
383-63-1- PubChem CID
- 9794
- DTXSID
DTXSID8041959- ChEMBL
CHEMBL3185188- ChEBI
CHEBI:192463- UNII
- A6TZK6X11X
- EC Number
- 206-851-6
- Nikkaji
- J139.766D
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 107
Experimental & physicochemical properties
PFAS
PFAS -> Suspected persistent, mobile, toxic (PMT) PFAS or PFAS-like compounds
PFAS -> PFAS identified in REACH Regulation EC No. 1272/2008
Physicochemical properties
- Melting point
- -78 °C · -78 °C
- Boiling point
- 60 · 60-62 °C(lit.)
- Density
- 1.194 g/mL · 1.194 g/mL at 25 °C(lit.)
- vapor pressure
- 18.5 kPa · 18.5kPa at 20℃
- refractive index
- 20 · n20/D 1.307(lit.)
- Flash point
- 30 °F · 30 °F
- storage temp.
- 2 · 2-8°C
- solubility
- 4 g/l · 4g/l
- form
- Liquid
- pka
- 0.43 · 0.43[at 20 ℃]
- Specific Gravity
- 1.194 · 1.194
- color
- Clear
- PH
- 4 · 4 (4g/l, H2O, 20℃)
- Water Solubility
- HYDROLYSIS
- Sensitive
- Moisture Sensitive
- BRN
- 1761411 · 1761411
- Henry's Law Constant
- 8.9 · 8.9×10-4 mol/(m3Pa) at 25℃, Burkholder et al. (2019)
- Stability
- Hygroscopic, Moisture Sensitive, Volatile
- InChI
- 1S/C4H5F3O2/c1-2-9-3(8)4(5,6)7/h2H2,1H3
- InChIKey
- STSCVKRWJPWALQ-UHFFFAOYSA-N
- SMILES
- CCOC(=O)C(F)(F)F
- LogP
- 0.79 · 0.79-1.032 at 25℃
- CAS DataBase Reference
- 383 · 383-63-1(CAS DataBase Reference)
- FDA UNII
- 6 TZK6X11X · A6TZK6X11X
- NIST Chemistry Reference
- Acetic acid, trifluoro-, ethyl ester(383-63-1)
- EPA Substance Registry System
- Ethyl trifluoroacetate (383-63-1)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02,GHS05
- Signal word
- Danger
- Hazard statements
- 314 · H314-H225
- Precautionary statements
- 501 · P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P403+P235-P405
- target organs
- Respiratory system
- PPE
- Eyeshields, Faceshields, Gloves
- Hazard Codes
- F,Xn,C
- Risk Statements
- 11 · 11-22-37/38-41-34
- Safety Statements
- 9 · 9-16-26-36/39-45-36/37/39
- RIDADR
- 1993 · UN 1993 3/PG 2
- WGK Germany
- 1 · 1
- Hazard Note
- Flammable/Corrosive
- TSCA
- TSCA listed
- HazardClass
- 3 · 3
- PackingGroup
- II
- HS Code
- 29159080 · 29159080
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 4 OralEye · Acute Tox. 4 OralEye Dam. 1Flam. Liq. 2Skin Irrit. 2STOT SE 3
- REACH Registrations
- Active
- Limited Quantities
- 1 L · 1.0 L (0.3 gallon) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Safety & regulation
GHS classification
GHS Classification
Danger
H225 (99.5%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 191 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Status: Active Update: 06-07-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/10724
Ethyl trifluoroacetate: Does not have an individual approval but may be used under an appropriate group standard
Safety data
- PPE
- Eyeshields, Faceshields, Gloves
- wgk
- 1
- tsca
- TSCA listed
- ridadr
- UN 1993 3/PG 2
- hs_code
- 29159080
- risk_code
- 11-22-37/38-41-34
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS05
- hazard_code
- F,Xn,C
- hazard_note
- Flammable/Corrosive
- safety_code
- 9-16-26-36/39-45-36/37/39
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- II
- target organs
- Respiratory system
- Hazard statements
- H314-H225
- Limited Quantities
- 1.0 L (0.3 gallon) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 4 OralEye Dam. 1Flam. Liq. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P403+P235-P405
Chemistry & industry
Uses & manufacturing
Applications
UsesWidely used in the synthetic process of medicine, pesticides and organic intermediate.
UsesEthyl trifluoroacetate is used as an intermediate in organic synthesis to prepare organic fluorine compounds like 3-ethyl-1-methylimidazolium trifluoroacetate (EMITA). It is involved in the syntheses of various pharmaceutically active molecules and agricultural products. It is also useful for the preparation of tri fluoroacylated compounds.
UsesEthyl Trifluoroacetate is an intermediate used in the synthesis of various pharmaceutically active molecules and agricultural products. Ethyl Trifluoroacetate is also useful for the preparation of tri fluoroacylated compounds.
Preparation methods
PreparationTrifluoroacetic acid and ethanol were used as starting materials with strong-acid cation exchange resin as catalysts at 40 ~ 50 she℃. Add ethanol drop and temperature rising reflux divides the mixture of water and ethanol. After that, collect the mix of thick product ethanol and Ethyl trifluoroacetate. The crude product collected is added a small amount of water, and layering can obtain a content of more than 99.5%. The qualified product Ethyl trifluoroacetate, whose moisture is less than 0.1%, yields more than 95%.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
Additional notes
DefinitionChEBI: TRIFLUOROACETIC ACID ETHYL ESTER is an organohalogen compound. It is functionally related to a carboxylic acid.
Related reactions
Compound notes
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