2,2,2-Trifluoroethyl p-Toluenesulfonate

• Catalog: OFC433067
• CAS: 433-06-7
• Category: Other Fluorinated Group Introducing Agents
• Synonyms: p-Toluenesulfonic Acid 2,2,2-Trifluoroethyl Ester
• Purity: >98.0%(GC)(T)
• MDL Number: MFCD00000443

• IUPAC Name: 2,2,2-trifluoroethyl 4-methylbenzenesulfonate
• InChI: InChI=1S/C9H9F3O3S/c1-7-2-4-8(5-3-7)16(13,14)15-6-9(10,11)12/h2-5H,6H2,1H3
• InChI Key: IGKCQDUYZULGBM-UHFFFAOYSA-N
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)OCC(F)(F)F
• EC Number: 207-085-5
• Reaxys Registry Number: 2699394

• Molecular Formula: C9H9F3O3S
• Molecular Weight: 254.22
• Melting Point: 38.0-42.0 °C
• Boiling Point: 104 °C (0.8 mmHg)
• Appearance: White to almost white powder to crystal
• Solubility: Soluble in methanol
• Storage: Store under inert gas
• Stability: Moisture sensitive

• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 254.02244980 g/mol
• Monoisotopic Mass: 254.02244980 g/mol
• Topological Polar Surface Area: 51.8Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 310

• HS Number: 2904.99.4700