2,6-di-tert-butyl-4-methyl-1$l^{4}-pyran-1-ylium trifluoromethanesulfonate

• ChemBase ID: 99702
• Molecular Formular: C15H23F3O4S
• Molecular Mass: 356.4009296
• Monoisotopic Mass: 356.12691488
• SMILES: [o+]1c(cc(C)cc1C(C)(C)C)C(C)(C)C.S(=O)(=O)(C(F)(F)F)[O-]
• Canonical SMILES: [O-]S(=O)(=O)C(F)(F)F.Cc1cc([o+]c(c1)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C14H23O.CHF3O3S/c1-10-8-11(13(2,3)4)15-12(9-10)14(5,6)7;2-1(3,4)8(5,6)7/h8-9H,1-7H3;(H,5,6,7)/q+1;/p-1
• InChIKey: OTVABNVGYCQZFO-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-di-tert-butyl-4-methyl-1$l^{4}-pyran-1-ylium trifluoromethanesulfonate; 2,6-di-tert-butyl-4-methyl-1λ^4-pyran-1-ylium trifluoromethanesulfonate
• IUPAC Traditional name: 2,6-di-tert-butyl-4-methyl-1$l^{4}-pyran-1-ylium triflate; 2,6-di-tert-butyl-4-methyl-1λ^4-pyran-1-ylium triflate
• Synonyms: 2,6-Di-tert-butyl-4-methylpyrylium trifluoromethanesulphonate 97%; 2,6-Di-tert-butyl-4-methylpyrylium trifluoromethanesulfonate; 2,6-二-叔-丁基-4-甲基吡喃洋三氟甲烷磺酸盐

Database IDs

• CAS Number: 59643-43-5
• EC Number: 000-000-0
• MDL Number: MFCD00229854
• Beilstein Number: 3644038
• PubChem SID: 162085959
• PubChem CID: 2736809

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.3783
• LogD (pH = 7.4): 5.3783
• Log P: 5.3783
• Molar Refractivity: 83.9038 cm^3
• Polarizability: 25.194696 Å^3
• Polar Surface Area: 13.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: ca 163°C dec.

Safety Information

• Storage Warning: Irritant; Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%