caesium(1+) ion trifluoroacetate

• ChemBase ID: 137950
• Molecular Formular: C2CsF3O2
• Molecular Mass: 245.9208596
• Monoisotopic Mass: 245.8904899
• SMILES: C(=O)(C(F)(F)F)[O-].[Cs+]
• Canonical SMILES: [O-]C(=O)C(F)(F)F.[Cs+]
• InChI: InChI=1S/C2HF3O2.Cs/c3-2(4,5)1(6)7;/h(H,6,7);/q;+1/p-1
• InChIKey: RJYSYRSELCQCSO-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: caesium(1+) ion trifluoroacetate
• IUPAC Traditional name: caesium(1+) ion trifluoroacetate
• Synonyms: Cesium trifluoroacetate solution; CsTFA; Trifluoroacetic acid cesium salt; Cesium trifluoroacetate; Cesium trifluoroacetate 溶液; 三氟乙酸 铯盐; 三氟乙酸铯

Database IDs

• CAS Number: 21907-50-6
• MDL Number: MFCD00051304
• Beilstein Number: 4161420
• PubChem SID: 162232210
• PubChem CID: 23689558

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

• Apperance: Crystalline
• Melting Point: 114-116 °C(lit.); 115°C
• Density: 2.00 g/mL at 20 °C
• Absorption Wavelength: λ: 260 nm Amax: ≤0.3; λ: 280 nm Amax: ≤0.07
• pH: 5.0-6.0 ( in neat)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves; Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥99.99%
• Concentration: ~6 M in H2O
• Impurities: insoluble matter, passes filter test
• Cation Traces: Al: ≤1 mg/kg; As: ≤0.1 mg/kg; Ba: ≤5 mg/kg; Bi: ≤1 mg/kg; Ca: ≤5 mg/kg; Cd: ≤1 mg/kg; Co: ≤1 mg/kg; Cr: ≤1 mg/kg; Cu: ≤1 mg/kg; Fe: <1 mg/kg; K: ≤200 mg/kg; Li: ≤1 mg/kg; Mg: ≤1 mg/kg; Mn: ≤1 mg/kg; Mo: ≤1 mg/kg; Na: ≤50 mg/kg; Ni: ≤1 mg/kg; Pb: ≤1 mg/kg; Sr: ≤1 mg/kg; Tl: ≤1 mg/kg; Zn: ≤1 mg/kg
• Antion Traces: chloride (Cl-): ≤20 mg/kg; sulfate (SO42-): ≤10 mg/kg
• λ: neat
• Linear Formula: CF3COOCs
• Empirical Formula (Hill Notation): C2CsF3O2