trifluoromethanesulfonic acid amine

• ChemBase ID: 151481
• Molecular Formular: CH4F3NO3S
• Molecular Mass: 167.1075696
• Monoisotopic Mass: 166.98639865
• SMILES: C(F)(F)(F)S(=O)(=O)O.N
• Canonical SMILES: FC(S(=O)(=O)O)(F)F.N
• InChI: InChI=1S/CHF3O3S.H3N/c2-1(3,4)8(5,6)7;/h(H,5,6,7);1H3
• InChIKey: BMWDUGHMODRTLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trifluoromethanesulfonic acid amine
• IUPAC Traditional name: trifluoromethanesulfonic acid amine
• Synonyms: Ammonium triflate; Ammonium trifluoromethanesulfonate; 三氟甲烷磺酸铵

Database IDs

• CAS Number: 38542-94-8
• MDL Number: MFCD00075332
• PubChem SID: 162245634; 24861356
• PubChem CID: 16212274

CALCULATED PROPERTIES

• Acid pKa: -3.4301212
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2283616
• LogD (pH = 7.4): -1.2283617
• Log P: 1.1480371
• Molar Refractivity: 16.9819 cm^3
• Polarizability: 7.5827928 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: crystals and lumps
• Melting Point: 224-226 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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%
• Linear Formula: CF3SO3NH4

DETAILS

Sigma Aldrich - 345865

Packaging
10, 50 g in poly bottle