bis(4-tert-butylphenyl)iodanium trifluoromethanesulfonate

• ChemBase ID: 148469
• Molecular Formular: C21H26F3IO3S
• Molecular Mass: 542.3940196
• Monoisotopic Mass: 542.05994835
• SMILES: CC(C)(C)c1ccc(cc1)[I+]c1ccc(cc1)C(C)(C)C.C(F)(F)(F)S(=O)(=O)[O-]
• Canonical SMILES: FC(S(=O)(=O)[O-])(F)F.CC(c1ccc(cc1)[I+]c1ccc(cc1)C(C)(C)C)(C)C
• InChI: InChI=1S/C20H26I.CHF3O3S/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;2-1(3,4)8(5,6)7/h7-14H,1-6H3;(H,5,6,7)/q+1;/p-1
• InChIKey: VGZKCAUAQHHGDK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(4-tert-butylphenyl)iodanium trifluoromethanesulfonate
• IUPAC Traditional name: bis(4-tert-butylphenyl)iodanium triflate
• Synonyms: DtBPIT; Bis(4-tert-butylphenyl)iodonium trifluoromethanesulfonate; Bis(4-tert-butylphenyl)iodonium triflate; 双(4-叔丁基苯基)碘鎓三氟甲磺酸盐; 双(4-叔丁基苯基)碘三氟甲磺酸盐

Database IDs

• CAS Number: 84563-54-2
• MDL Number: MFCD02683471
• PubChem SID: 24877792; 162242644
• PubChem CID: 2734848

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.6535177
• LogD (pH = 7.4): 7.6535177
• Log P: 7.6535177
• Molar Refractivity: 102.2266 cm^3
• Polarizability: 42.674107 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: ethyl lactate: ~25%; PGMEA: ~50%; γ-butyrolactone: ~50%
• Melting Point: 162-166 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99% trace metals basis
• Grade: electronic grade
• Total Acid: <2 × 10-3 mol/kg
• Total Base: <2 × 10-3 mol/kg
• Linear Formula: [(CH3)3CC6H4]2ICF3SO3

DETAILS

Sigma Aldrich - 530999

Application
Cationic photoinitiator. Photoacid generator.
Packaging
1, 5 g in poly bottle