[(Oxido)phenyl(trifluoromethyl)-λ4-sulfanylidene]dimethylammonium Tetrafluoroborate

• Catalog: OFC1046786086-1
• CAS: 1046786-08-6
• Category: Trifluoromethylation Agents
• Synonyms: Shibata Reagent I
• Purity: >98.0%(HPLC)(N)

• InChI: InChI=1S/C9H11F3NOS.BF4/c1-13(2)15(14,9(10,11)12)8-6-4-3-5-7-8;2-1(3,4)5/h3-7H,1-2H3;/q+1;-1
• InChI Key: JQIUQSKIGNTITL-UHFFFAOYSA-N
• Isomeric SMILES: [B-](F)(F)(F)F.CN(C)[S+](=O)(C1=CC=CC=C1)C(F)(F)F
• EC Number: 678-325-8
• Reaxys Registry Number: 18875566

• Molecular Formula: C9H11BF7NOS
• Molecular Weight: 325.05
• Appearance: White to almost white powder to crystal

• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 2
• Exact Mass: 325.0542624 g/mol
• Monoisotopic Mass: 325.0542624 g/mol
• Topological Polar Surface Area: 21.3Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 278

• HS Number: 2930.90.2900