(4-bromophenyl)diphenylsulfanium trifluoromethanesulfonate

• ChemBase ID: 146804
• Molecular Formular: C19H14BrF3O3S2
• Molecular Mass: 491.3418696
• Monoisotopic Mass: 489.95198297
• SMILES: c1ccc(cc1)[S+](c1ccccc1)c1ccc(cc1)Br.C(F)(F)(F)S(=O)(=O)[O-]
• Canonical SMILES: [O-]S(=O)(=O)C(F)(F)F.Brc1ccc(cc1)[S+](c1ccccc1)c1ccccc1
• InChI: InChI=1S/C18H14BrS.CHF3O3S/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;2-1(3,4)8(5,6)7/h1-14H;(H,5,6,7)/q+1;/p-1
• InChIKey: DWUGZIQLSUEMEO-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromophenyl)diphenylsulfanium trifluoromethanesulfonate
• IUPAC Traditional name: (4-bromophenyl)diphenylsulfanium triflate
• Synonyms: (4-Bromophenyl)diphenylsulfonium trifluoromethanesulfonate; (4-Bromophenyl)diphenylsulfonium triflate; (4-溴苯基)二苯基锍三氟甲磺酸酯; (4-溴苯基)二苯基锍三氟甲基磺酸酯

Database IDs

• CAS Number: 255056-44-1
• MDL Number: MFCD02683573
• PubChem SID: 162240996; 24874599
• PubChem CID: 16213839

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.7313957
• LogD (pH = 7.4): 4.7313957
• Log P: 4.7313957
• Molar Refractivity: 89.8015 cm^3
• Polarizability: 35.423054 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109-112 °C(lit.)
• Absorption Wavelength: λmax 242 nm

Safety Information

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

• Empirical Formula (Hill Notation): C19H14BrF3O3S2

DETAILS

Sigma Aldrich - 527041

Application
Cationic photoinitiator. Photoacid generator.
Packaging
1 g in glass bottle