iron(3+) ion tritrifluoromethanesulfonate

• ChemBase ID: 142707
• Molecular Formular: C3F9FeO9S3
• Molecular Mass: 503.0523288
• Monoisotopic Mass: 502.79101106
• SMILES: C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].[Fe+3]
• Canonical SMILES: FC(S(=O)(=O)[O-])(F)F.FC(S(=O)(=O)[O-])(F)F.FC(S(=O)(=O)[O-])(F)F.[Fe+3]
• InChI: InChI=1S/3CHF3O3S.Fe/c3*2-1(3,4)8(5,6)7;/h3*(H,5,6,7);/q;;;+3/p-3
• InChIKey: OSHOQERNFGVVRH-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: iron(3+) ion tritrifluoromethanesulfonate
• IUPAC Traditional name: iron(3+) ion tritriflate
• Synonyms: Ferric triflate; Fe(CF3SO3)3; Fe(OTf)3; Ferric trifluoromethanesulfonate; Iron 1,1,1-trifluoromethanesulfonic acid; Iron(III) triflate; Iron(III) trifluoromethanesulfonate; 1,1,1-三氟-甲磺酸铁; 三氟甲磺酸铁; 三氟甲磺酸铁(III)

Database IDs

• CAS Number: 63295-48-7
• MDL Number: MFCD15144785
• PubChem SID: 162236933
• PubChem CID: 11656316

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: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 183 °C
• Flash Point: >110 °C; >230 °F

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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: 90%
• Empirical Formula (Hill Notation): C3F9FeO9S3

DETAILS

Sigma Aldrich - 708801

Packaging
1 g in glass bottle