sodium trifluoromethanesulfonate

• ChemBase ID: 99109
• Molecular Formular: CF3NaO3S
• Molecular Mass: 172.0588796
• Monoisotopic Mass: 171.9417938
• SMILES: S(=O)(=O)([O-])C(F)(F)F.[Na+]
• Canonical SMILES: FC(S(=O)(=O)[O-])(F)F.[Na+]
• InChI: InChI=1S/CHF3O3S.Na/c2-1(3,4)8(5,6)7;/h(H,5,6,7);/q;+1/p-1
• InChIKey: XGPOMXSYOKFBHS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium trifluoromethanesulfonate
• IUPAC Traditional name: sodium triflate
• Synonyms: Sodium triflate; Sodium trifluoromethanesulphonate 98%; Trifluoromethanesulfonic acid sodium salt; Sodium trifluoromethanesulfonate; 三氟甲基磺酸钠; 三氟甲烷磺酸 钠盐; 三氟甲磺酸钠; 三氟甲烷磺酸钠

Database IDs

• CAS Number: 2926-30-9
• MDL Number: MFCD00061607
• Beilstein Number: 3728797
• PubChem SID: 24862862; 162085406
• PubChem CID: 23676748

CALCULATED PROPERTIES

• Acid pKa: -3.4301212
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.2283616
• LogD (pH = 7.4): -1.2283617
• Log P: 1.1480371
• Molar Refractivity: 15.8602 cm^3
• Polarizability: 7.460577 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder
• Melting Point: 251-255°C; 253-255 °C(lit.); 253-255°C; 253-255°C

Safety Information

• Storage Warning: Hygroscopic; Irritant/Hygroscopic/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• 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

Product Information

• Purity: 98%
• Linear Formula: CF3SO3Na

DETAILS

Sigma Aldrich - 367907

Packaging
5, 25 g in glass bottle

REFERENCES

• Sulfinylation of aromatic compounds can be brought about in triflic acid at room temperature to give good yields of aryl trifluoromethyl sulfoxides: Synlett, 550 (2001).
• Catalyzes the aza Diels-Alder reaction of Danishefsky's diene (1-Methoxy-3-trimethylsiloxy-1,3-butadiene, L14672) with imines in water under neutral conditions: Chem. Commun., 574 (2003).