trifluoroacetic acid amine

• ChemBase ID: 151717
• Molecular Formular: C2H4F3NO2
• Molecular Mass: 131.0538696
• Monoisotopic Mass: 131.01941303
• SMILES: C(=O)(C(F)(F)F)O.N
• Canonical SMILES: OC(=O)C(F)(F)F.N
• InChI: InChI=1S/C2HF3O2.H3N/c3-2(4,5)1(6)7;/h(H,6,7);1H3
• InChIKey: YCNIBOIOWCTRCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trifluoroacetic acid amine
• IUPAC Traditional name: trifluoroacetic acid amine
• Synonyms: Trifluoroacetic acid ammonium salt; Ammonium trifluoroacetate; 三氟乙酸 铵盐; 三氟乙酸铵

Database IDs

• CAS Number: 3336-58-1
• EC Number: 222-072-4
• MDL Number: MFCD00012615
• PubChem SID: 24850739; 24854342; 24889292; 162245867
• PubChem CID: 12135446

CALCULATED PROPERTIES

• Acid pKa: 0.9503416
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5809014
• LogD (pH = 7.4): -2.6199632
• Log P: 0.90898293
• Molar Refractivity: 13.6539 cm^3
• Polarizability: 5.227252 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble0.1 g/mL at 25 °C, clear, colorless
• Melting Point: 123-125 °C(lit.)
• Absorption Wavelength: λ: 260 nm Amax: ≤0.05; λ: 260 nm Amax: 0.05; λ: 270 nm Amax: 0.04; λ: 280 nm Amax: ≤0.03; λ: 280 nm Amax: 0.03; λ: 290 nm Amax: 0.02; λ: 500 nm Amax: 0.02
• pH: 5-6.5 (20 °C, 10% in H2O); 5-6.5 (25 °C, 0.1 g/mL in H2O)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.0% (NT); 98%
• Grade: for HPLC; for mass spectrometry
• Suitability: corresponds for filter test; corresponds to standard for RP gradient test
• Impurities: insoluble matter, passes filter test
• Cation Traces: Al: ≤1 mg/kg; As: ≤0.1 mg/kg; Ba: ≤1 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: ≤20 mg/kg; Li: ≤1 mg/kg; Mg: ≤1 mg/kg; Mn: ≤1 mg/kg; Mo: ≤1 mg/kg; Na: ≤20 mg/kg; Ni: ≤1 mg/kg; Pb: ≤1 mg/kg; Sr: ≤1 mg/kg; Zn: ≤1 mg/kg
• λ: 10 % in H2O; 10 % in H2O (20°C)
• Linear Formula: CF3CO2NH4

DETAILS

Sigma Aldrich - 238732

Packaging
25, 100 g in glass bottle
Application
Used in the synthesis of hexafluoro-2-aminopentan-4-one ligand1 and in tuning and calibrating new liquid chromatography/mass spectrometry systems.2