titanio trifluoromethanesulfonate

• ChemBase ID: 144456
• Molecular Formular: CF3O3STi
• Molecular Mass: 196.9361096
• Monoisotopic Mass: 196.89997082
• SMILES: C(F)(F)(F)S(=O)(=O)O[Ti]
• Canonical SMILES: [Ti]OS(=O)(=O)C(F)(F)F
• InChI: InChI=1S/CHF3O3S.Ti/c2-1(3,4)8(5,6)7;/h(H,5,6,7);/q;+1/p-1
• InChIKey: UTXMZDKUYMJWTN-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: titanio trifluoromethanesulfonate
• IUPAC Traditional name: titanio trifluoromethanesulfonate
• Synonyms: Thallium(I) trifluoromethylsulfonate; Tl(OTf); Thallium(I) trifluoromethanesulfonate

Database IDs

• CAS Number: 73491-36-8
• MDL Number: MFCD00061608
• PubChem SID: 162238671
• PubChem CID: 71311087

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7194
• LogD (pH = 7.4): 1.7194
• Log P: 1.7194
• Molar Refractivity: 15.7675 cm^3
• Polarizability: 10.335798 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245-250 °C

Safety Information

• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• German water hazard class: 3
• Risk Statements: 26-28-33-36/37/38-51/53
• Safety Statements: 13-26-28-45-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H315-H319-H330-H335-H400
• GHS Precautionary statements: P260-P264-P273-P284-P301 + P310-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): CF3O3STl

DETAILS

Sigma Aldrich - 739561

Packaging
1, 5 g in glass bottle