2,2,3,3,3-Pentafluoropropyl 4-methylbenzenesulfonate

• Catalog: OFC565424-1
• CAS: 565-42-4
• Category: Perfluoroalkylation Agents
• Synonyms: 1H,1H-Perfluoropropyl 4-toluenesulphonate
• Purity: 98%
• MDL Number: MFCD02093346

• IUPAC Name: 2,2,3,3,3-pentafluoropropyl 4-methylbenzenesulfonate
• InChI: InChI=1S/C10H9F5O3S/c1-7-2-4-8(5-3-7)19(16,17)18-6-9(11,12)10(13,14)15/h2-5H,6H2,1H3
• InChI Key: JBHQQXONFHOEQU-UHFFFAOYSA-N
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)OCC(C(F)(F)F)(F)F
• EC Number: 678-463-9
• Reaxys Registry Number: 2871365

• Molecular Formula: C10H9F5O3S
• Molecular Weight: 304.23
• Melting Point: 53-54.5 °C
• Boiling Point: 75°C (1mmHg)(lit.)
• Density: 1.420±0.06 g/cm3(Predicted)
• Appearance: White to almost white powder to crystal
• Storage: Keep in dark place, inert atmosphere, room temperature

• XLogP3-AA: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 304.01925613 g/mol
• Monoisotopic Mass: 304.01925613 g/mol
• Topological Polar Surface Area: 51.8Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 390

• HS Number: 2904.10.3700