Basic information
- Standard SMILES
O=C([O-])C(F)(F)F.[Na+]- InChIKey
UYCAUPASBSROMS-UHFFFAOYSA-M- Molecular formula
- C2F3NaO2
- Average molar mass
- 136 g/mol
- Monoisotopic mass
- 135.97480818
Names & identifiers
- Preferred name
- Sodium Trifluoroacetate
- IUPAC
- sodium 2,2,2-trifluoroacetate
- English name
- Sodium trifluoroacetate
- Molecular formula
- C2F3NaO2
- Molecular weight
- 136.01
Names & synonyms
Sodium trifluoroacetate2923-18-4Trifluoroacetic acid sodium saltSodium perfluoroacetateAcetic acid, trifluoro-, sodium saltTrifluoroacetic acid sodiumTrifluoroacetate sodiumEINECS 220-879-6255JUV5YVINSC 118111UNII-255JUV5YVIDTXSID0062715
Show more names
Sodium 2,2,2-trifluoroacetateSodium trifLNatriumtrifluoracetat2,2,2-trifluoroacetatsodiumperfluoroacetateSODIUMTRIFLUOR-ACETATESodlium trifluoroacetateSODIUMPERFLUOROACETICACIDSodiumtrifluoroacetate,97+%
NSC-118111SODIUM TRIFLUOROACETATE [USP-RS]SODIUM TRIFLUOROACETATE (USP-RS)RefChem:184140DTXCID9037957Acetic acid, trifluoro, sodium saltAcetic acid, 2,2,2trifluoro, sodium salt (1:1)220-879-6
Database identifiers
- CAS
2923-18-4- PubChem CID
- 517019
- DTXSID
DTXSID0062715- ChEMBL
CHEMBL559917- UNII
- 255JUV5YVI
- EC Number
- 220-879-6
- Nikkaji
- J22.490A
Properties
Computed structural properties
- Topological polar surface area
- 40.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 0
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 87.8
Experimental & physicochemical properties
Chemical ClassesMetals -> Organic Acids, Metal Salts
Physical DescriptionWhite hygroscopic powder; [Alfa Aesar MSDS]
Physicochemical properties
- Melting point
- 205 · 205-207 °C (dec.) (lit.)
- Density
- 1.49 g/mL · 1.49 g/mL (lit.)
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- solubility
- 2 O: · H2O: 1 M at 20 °C, clear, colorless
- form
- Crystalline Powder
- color
- White
- Specific Gravity
- 1.49 · 1.49
- PH
- 7 · 7 (H2O, 20℃)
- Water Solubility
- 625 g/L · 625 g/L (25 ºC)
- Sensitive
- Hygroscopic
- Hydrolytic Sensitivity
- 6 · 6: forms irreversible hydrate
- BRN
- 3597949 · 3597949
- Stability
- Hygroscopic
- Major Application
- USP Biologicspharmaceutical (small molecule)
- InChI
- 1S/C2HF3O2.Na/c3-2(4,5)1(6)7;/h(H,6,7);/q;+1/p-1
- InChIKey
- UYCAUPASBSROMS-UHFFFAOYSA-M
- SMILES
- [Na+].[O-]C(=O)C(F)(F)F
- LogP
- 1.238 · 1.238 (est)
- CAS DataBase Reference
- 2923 · 2923-18-4(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 255 JUV5YVI · 255JUV5YVI
- EPA Substance Registry System
- Acetic acid, trifluoro-, sodium salt (2923-18-4)
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 9 · GHS09
- Signal word
- Danger
- Hazard statements
- 411 · H411
- Precautionary statements
- 273 · P273-P391-P501
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36-37/39
- RIDADR
- 2811 · 2811
- WGK Germany
- 1 · 1
- RTECS
- 250000 · AK0250000
- F
- 3 · 3-10
- Hazard Note
- Irritant/Hygroscopic
- TSCA
- TSCA listed
- HazardClass
- 6.1 · 6.1
- PackingGroup
- II
- HS Code
- 29159080 · 29159080
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 · Aquatic Chronic 2
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 1.3% (1 of 76) of reports.
Danger
H300 (88.2%): Fatal if swallowed [Danger Acute toxicity, oral]
P264, P270, P273, P301+P316, P321, P330, P391, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 76 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationAcetic acid, trifluoro-, sodium salt: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryIntraperitoneal LD50 (mouse) > 2,000 mg/kg; [RTECS] A skin and strong eye irritant; [Alfa Aesar MSDS] See Sodium fluoroacetate. See Ammonium trifluoroacetate.
Hazard Classes and CategoriesAcute Tox. 2 (88.2%)
Safety data
- F
- 3-10
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- AK0250000
- ridadr
- 2811
- hs_code
- 29159080
- risk_code
- 36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS09
- hazard_code
- Xi
- hazard_note
- Irritant/Hygroscopic
- safety_code
- 26-36-37/39
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
- packing_group
- II
- Hazard statements
- H411
- REACH Registrations
- Active
- Hazard Classifications
- Aquatic Chronic 2
- Precautionary statements
- P273-P391-P501
Chemistry & industry
Uses & manufacturing
UsesUsed in acid catalyzed reactions; [ChemIDplus]
General Manufacturing InformationAcetic acid, 2,2,2-trifluoro-, sodium salt (1:1): ACTIVE
Applications
UsesSodium trifluoroacetate is used in acid catalyzed reactions. It is also used as an intermediate for active pharmaceutical ingredients (API). Further, it acts as a precursor for the trifluoromethylation of aldehydes using copper(I) halide as a catalyst.
Preparation methods
PreparationIt can be obtained by reacting trifluoroacetic acid with sodium carbonate or sodium hydroxide.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
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