sodium trifluoroacetate

• ChemBase ID: 99108
• Molecular Formular: C2F3NaO2
• Molecular Mass: 136.0051796
• Monoisotopic Mass: 135.97480818
• SMILES: FC(F)(F)C(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)C(F)(F)F.[Na+]
• InChI: InChI=1S/C2HF3O2.Na/c3-2(4,5)1(6)7;/h(H,6,7);/q;+1/p-1
• InChIKey: UYCAUPASBSROMS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium trifluoroacetate
• IUPAC Traditional name: sodium trifluoroacetate; potassium trifluoroacetate
• Synonyms: Sodium trifluoroacetate 97%; Trifluoroacetic acid sodium salt; Sodium trifluoroacetate; SODIUM TRIFLUOROACETATE; 三氟乙酸 钠盐; 三氟乙酸钠

Database IDs

• CAS Number: 2923-18-4
• EC Number: 220-879-6
• MDL Number: MFCD00013217
• Beilstein Number: 3597949
• PubChem SID: 162085405; 24847547; 24889540; 24889541; 24850740
• PubChem CID: 517019

CALCULATED PROPERTIES

• Acid pKa: 0.9503416
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.5809014
• LogD (pH = 7.4): -2.6199632
• Log P: 0.90898293
• Molar Refractivity: 24.491 cm^3
• Polarizability: 5.106112 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble1 M at 20 °C, clear, colorless
• Melting Point: 205-207 °C (dec.)(lit.); 205-207(dec.)°C; 207°C; ca 207°C dec.
• Flash Point: >110°C
• Density: 1.49 g/mL(lit.); 1.490
• Absorption Wavelength: λ: 260 nm Amax: ≤0.055; λ: 260 nm Amax: 0.05; λ: 270 nm Amax: 0.04; λ: 280 nm Amax: ≤0.035; λ: 280 nm Amax: 0.03; λ: 290 nm Amax: 0.02; λ: 500 nm Amax: 0.02

Safety Information

• Storage Warning: Hygroscopic; Irritant/Hygroscopic/Store under Argon
• RTECS: AK0250000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 28-36/37/38-50; 36/37/38; R:36/37/38
• Safety Statements: 26-28-36/37-45-61; 26-37; S:36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H315-H319-H335-H400; H315-H319-H335
• GHS Precautionary statements: P261-P264-P273-P301 + P310-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (NT); ≥99.0%; ≥99.0% (NT); ≥99.0% (T); 98%
• Grade: for HPLC; purum
• Suitability: corresponds for filter test; corresponds to standard for RP gradient test
• Impurities: insoluble matter, passes filter test
• Cation Traces: Al: ≤5 mg/kg; As: ≤0.1 mg/kg; Ba: ≤5 mg/kg; Bi: ≤5 mg/kg; Ca: ≤50 mg/kg; Cd: ≤5 mg/kg; Co: ≤5 mg/kg; Cr: ≤5 mg/kg; Cu: ≤5 mg/kg; Fe: ≤5 mg/kg; K: ≤50 mg/kg; Li: ≤5 mg/kg; Mg: ≤20 mg/kg; Mn: ≤5 mg/kg; Mo: ≤5 mg/kg; Ni: ≤5 mg/kg; Pb: ≤5 mg/kg; Sr: ≤5 mg/kg; Zn: ≤5 mg/kg
• Antion Traces: chloride (Cl-): ≤50 mg/kg; sulfate (SO42-): ≤50 mg/kg
• λ: 1 M in H2O; 10 % in H2O
• Product Line: BioUltra
• Linear Formula: CF3COONa

DETAILS

MP Biomedicals - 05205622

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 132101

Packaging
25, 100 g in glass bottle

Sigma Aldrich - 91732

Other Notes
Competitive inhibitor of fluoroacetate fluorohydrolase from pseudomonad species1

REFERENCES

• Carbene precursor, compare Sodium chlorodifluoroacetate, A15756.
• In the presence of CuI, converts aryl iodides to benzotrifluorides: Chem. Lett., 1719 (1981); J. Chem. Soc., Perkin 1, 921 (1988).