5-tert-butyl-1,3-dimethyl-2-(trifluoro-$l^{4}-sulfanyl)benzene

• ChemBase ID: 98465
• Molecular Formular: C12H17F3S
• Molecular Mass: 250.3235896
• Monoisotopic Mass: 250.1003062
• SMILES: S(c1c(cc(cc1C)C(C)(C)C)C)(F)(F)F
• Canonical SMILES: Cc1cc(cc(c1S(F)(F)F)C)C(C)(C)C
• 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
• InChIKey: VRTQPEYVMHATOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-1,3-dimethyl-2-(trifluoro-$l^{4}-sulfanyl)benzene; 5-tert-butyl-1,3-dimethyl-2-(trifluoro-λ^4-sulfanyl)benzene
• IUPAC Traditional name: 5-tert-butyl-1,3-dimethyl-2-(trifluoro-$l^{4}-sulfanyl)benzene; 5-tert-butyl-1,3-dimethyl-2-(trifluoro-λ^4-sulfanyl)benzene
• Synonyms: Fluolead; 5-(tert-Butyl)-1,3-dimethyl-2-(trifluorothio)benzene; 4-(tert-Butyl)-2,6-dimethylphenylsulphur trifluoride; Fluolead™; 4-tert-Butyl-2,6-dimethylphenylsulfur trifluoride

Database IDs

• CAS Number: 947725-04-4
• MDL Number: MFCD11858620
• PubChem SID: 162084891
• PubChem CID: 44184700

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.989502
• LogD (pH = 7.4): 4.989502
• Log P: 4.989502
• Molar Refractivity: 64.4823 cm^3
• Polarizability: 24.082764 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59°C; 62-68 °C
• Boiling Point: 150(dec.)°C

Safety Information

• Storage Warning: Toxic/Corrosive/Moisture Sensitive/Keep Cold/Store under Argon
• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 14-25-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H314
• GHS Precautionary statements: P280-P301 + P310-P305 + P351 + P338-P310
• Supplemental Hazard Statements: Reacts violently with water.

Product Information

• Empirical Formula (Hill Notation): C12H17F3S

DETAILS

Apollo Scientific Ltd - PC5654

Safer alternative to DAST. Packaged in Nalgene bottles

Sigma Aldrich - 734039

Packaging
1, 5, 25 g in PFA/FEP bottle
Application
Features:
• Tolerance of many functional groups
• Highly selective functionalization
• Highly efficient and broad reaction scope
• Mild reaction conditionsGenerally superior reactivity and selectivity to SF4 and easier and safer to handle.Shown to promote nucleophilic deoxofluorination reactions and exhibits excellent thermal stability, up to 150 °C, therefore rendering it safely applicable in a variety of processes, including industrial scale production.Novel fluorinating reagent applicable to a variety of chemical processes (Scheme 1).Refer to the Datasheet for more information on Fluolead™: A Novel New Versatile Fluorinating Agent
Legal Information
Fluolead is a trademark of UBE America, Inc.