methyldiphenylsulfanium; tetrafluoroboranuide

• ChemBase ID: 301855
• Molecular Formular: C13H13BF4S
• Molecular Mass: 288.1119328
• Monoisotopic Mass: 288.0767147
• SMILES: [B-](F)(F)(F)F.C[S+](c1ccccc1)c1ccccc1
• Canonical SMILES: F[B-](F)(F)F.C[S+](c1ccccc1)c1ccccc1
• InChI: InChI=1S/C13H13S.BF4/c1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;2-1(3,4)5/h2-11H,1H3;/q+1;-1
• InChIKey: LHAMVDBAOJCBDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyldiphenylsulfanium; tetrafluoroboranuide
• IUPAC Traditional name: methyldiphenylsulfanium tetrafluoroborate
• Synonyms: Diphenyl(methyl)sulfonium tetrafluoroborate; Methyldiphenylsulfonium tetrafluoroborate; 甲基二苯基硫鎓四氟硼酸盐

Database IDs

• CAS Number: 10504-60-6
• EC Number: 234-032-3
• MDL Number: MFCD00051861
• Beilstein Number: 4732019

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.6160183
• LogD (pH = 7.4): 2.6160183
• Log P: 2.6160183
• Molar Refractivity: 62.2535 cm^3
• Polarizability: 25.16509 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63-67°C

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: UN1759
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 95%

REFERENCES

• Methylene transfer agent, compare Trimethylsulfonium iodide, A12639. Use of alkyl diphenylsulfonium salts in place of trialkyl avoids sulfur-containing by-products arising from the Sommelet-Hauser rearrangement: J. Am. Chem. Soc., 86, 918 (1964); 95, 1285 (1973).