4-tert-Butyl-2,6-dimethylphenylsulfur Trifluoride

• Catalog: OFC947725044-1
• CAS: 947725-04-4
• Category: Nucleophilic Fluorination Agents
• Purity: >90.0%(T)
• MDL Number: MFCD11858620

• IUPAC Name: (4-tert-butyl-2,6-dimethylphenyl)-trifluoro-lambda4-sulfane
• InChI: InChI=1S/C12H17F3S/c1-8-6-10(12(3,4)5)7-9(2)11(8)16(13,14)15/h6-7H,1-5H3
• InChI Key: VRTQPEYVMHATOA-UHFFFAOYSA-N
• Isomeric SMILES: CC1=CC(=CC(=C1S(F)(F)F)C)C(C)(C)C
• EC Number: 641-309-6
• Reaxys Registry Number: 12951072

• Molecular Formula: C12H17F3S
• Molecular Weight: 250.32
• Melting Point: 63 °C
• Boiling Point: 150 °C
• Appearance: White to light yellow to light red powder to crystal
• Storage: Store under inert gas
• Stability: Moisture sensitive

• XLogP3-AA: 6.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 250.10030620 g/mol
• Monoisotopic Mass: 250.10030620 g/mol
• Topological Polar Surface Area: 1Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 230

• HS Number: 2930.90.2900