Basic information
- Standard SMILES
COC(=O)C(F)(F)F- InChIKey
VMVNZNXAVJHNDJ-UHFFFAOYSA-N- Molecular formula
- C3H3F3O2
- Average molar mass
- 128.05 g/mol
- Monoisotopic mass
- 128.008514
Names & identifiers
- Preferred name
- Methyl trifluoroacetate
- IUPAC
- methyl 2,2,2-trifluoroacetate
- English name
- Methyl trifluoroacetate
- Molecular formula
- C3H3F3O2
- Molecular weight
- 128.05
Names & synonyms
METHYL TRIFLUOROACETATE431-47-0methyl 2,2,2-trifluoroacetateAcetic acid, trifluoro-, methyl esterTrifluoroacetic acid methyl esterMFCD00000417Acetic acid, 2,2,2-trifluoro-, methyl estermethyltrifluoroacetateMethyl 2,2,2-trifluoroacetate; Methyl PerfluoroacetateEINECS 207-074-5methyl trifluoracetateMethyl perfluoroacetate
Show more names
TFAMEMethyl trifluoroacetMethyltrifluoracetatMthyl trifluoroacetateMethyletrifluoroacetateMethyltrifluoroacetate99%Methyltrifluoroacetate,97%
Methyl triflouroacetateCF3C(O)OCH3methyl2,2,2-trifluoroacetateMethyl trifluoroacetate, 99%SCHEMBL111507P6TZ5AS947SCHEMBL2256267SCHEMBL6954840
Database identifiers
- CAS
431-47-0- PubChem CID
- 9893
- DTXSID
DTXSID2059988- UNII
- P6TZ5AS947
- EC Number
- 207-074-5
- Nikkaji
- J196.119E
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 95.2
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Halogenated Esters
PFASPFAS -> PFAS identified in REACH Regulation EC No. 1272/2008
SpringerMaterials PropertiesChemical shift
LogP0.6
Vapor Pressure538.0 [mmHg]
Physical DescriptionClear colorless liquid; [Sigma-Aldrich MSDS]
Physicochemical properties
- Melting point
- -78 °C · -78 °C
- Boiling point
- 43 · 43-43.5 °C (lit.)
- Density
- 1.273 g/mL · 1.273 g/mL at 25 °C (lit.)
- vapor pressure
- 5.77 psi · 5.77 psi ( 20 °C)
- refractive index
- 20 · n20/D 1.291(lit.)
- Flash point
- 19 °F · 19 °F
- storage temp.
- 2 · Inert atmosphere,2-8°C
- solubility
- 8 g/l · 8g/l
- form
- Liquid
- Specific Gravity
- 1.273 · 1.273
- color
- Clear colorless
- PH
- 7 · 7 (8g/l, H2O, 20℃)
- explosive limit
- 6.1 · 6.1-24.8%(V)
- Water Solubility
- 8 g/L · 8 g/L
- Sensitive
- Moisture Sensitive
- BRN
- 1756070 · 1756070
- Henry's Law Constant
- 1.1 · 1.1×10-3 mol/(m3Pa) at 25℃, Burkholder et al. (2019)
- Dielectric constant
- 11.46 · 11.460000000000001
- Stability
- Volatile
- InChI
- 1S/C3H3F3O2/c1-8-2(7)3(4,5)6/h1H3
- InChIKey
- VMVNZNXAVJHNDJ-UHFFFAOYSA-N
- SMILES
- COC(=O)C(F)(F)F
- LogP
- 0.6 · 0.6
- CAS DataBase Reference
- 431 · 431-47-0(CAS DataBase Reference)
- NIST Chemistry Reference
- 3 C · CF3C(O)OCH3(431-47-0)
- EPA Substance Registry System
- Acetic acid, trifluoro-, methyl ester (431-47-0)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02,GHS05
- Signal word
- Danger
- Hazard statements
- 225 · H225-H314
- Precautionary statements
- 210 · P210-P233-P240-P280-P303+P361+P353-P305+P351+P338
- PPE
- Faceshields, Gloves, Goggles
- Hazard Codes
- F,C
- Risk Statements
- 11 · 11-34
- Safety Statements
- 16 · 16-26-36/37/39-45
- RIDADR
- 2924 · UN 2924 3/PG 2
- WGK Germany
- 1 · 1
- F
- 19 · 19
- Hazard Note
- Flammable/Corrosive
- TSCA
- TSCA listed
- HazardClass
- 3 · 3
- PackingGroup
- II
- HS Code
- 29159080 · 29159080
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 2 Skin · Flam. Liq. 2Skin Corr. 1B
- 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 (98%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P272, P273, P280, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P321, P333+P317, P362+P364, P363, P370+P378, P391, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 102 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Status: Active Update: 08-05-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/17397
Methyl trifluoroacetate: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryCauses burns and lachrymation; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; [Sigma-Aldrich MSDS] See Ethyl trifluoroacetate.
Hazard Classes and CategoriesFlam. Liq. 2 (98%)
Toxicology
Adverse EffectsDermatotoxin - Skin burns.
Safety data
- F
- 19
- PPE
- Faceshields, Gloves, Goggles
- wgk
- 1
- tsca
- TSCA listed
- ridadr
- UN 2924 3/PG 2
- hs_code
- 29159080
- risk_code
- 11-34
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS05
- hazard_code
- F,C
- hazard_note
- Flammable/Corrosive
- safety_code
- 16-26-36/37/39-45
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- II
- Hazard statements
- H225-H314
- 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
- Flam. Liq. 2Skin Corr. 1B
- Precautionary statements
- P210-P233-P240-P280-P303+P361+P353-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationAcetic acid, 2,2,2-trifluoro-, methyl ester: ACTIVE
Applications
UsesMethyl trifluoroacetate has been used as reagent for trifluoroacetylation of amines and amino acids.
General DescriptionMethyl trifluoroacetate along with cesium fluoride or cesium chloride and CuI constitutes a valuable trifluoromethylating reagent for substituting aromatic (or heteroaromatic) iodides and bromides. Adsorption of methyl trifluoroacetate on amorphous silica has been investigated. Fragmentation mechanism of generation of metastable ions from methyl trifluoroacetate has been investigated by mass analyzed ion kinetic energy spectra and ab initio molecular orbital calculations.
Upstream & downstream products
Upstream raw materials
Downstream products
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