2,4,6-trimethyl-1$l^{4}-pyran-1-ylium; tetrafluoroboranuide

• ChemBase ID: 8666
• Molecular Formular: C8H11BF4O
• Molecular Mass: 209.9769528
• Monoisotopic Mass: 210.08390825
• SMILES: c1c([o+]c(cc1C)C)C.F[B-](F)(F)F
• Canonical SMILES: F[B-](F)(F)F.Cc1cc(C)[o+]c(c1)C
• InChI: InChI=1S/C8H11O.BF4/c1-6-4-7(2)9-8(3)5-6;2-1(3,4)5/h4-5H,1-3H3;/q+1;-1
• InChIKey: PYOPRIFMELCENN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trimethyl-1$l^{4}-pyran-1-ylium; tetrafluoroboranuide; 2,4,6-trimethyl-1λ^4-pyran-1-ylium; tetrafluoroboranuide
• IUPAC Traditional name: 2,4,6-trimethyl-1$l^{4}-pyran-1-ylium tetrafluoroborate; 2,4,6-trimethyl-1λ^4-pyran-1-ylium tetrafluoroborate
• Synonyms: 2,4,6-Trimethylpyrylium tetrafluoroborate; 2,4,6-Trimethylpyrylium tetrafluoroborate; 2,4,6-三甲基吡喃鎓四氟硼酸盐

Database IDs

• CAS Number: 773-01-3
• EC Number: 212-256-2
• MDL Number: MFCD00032098
• Beilstein Number: 3639361
• PubChem SID: 160971973
• PubChem CID: 164732

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6245
• LogD (pH = 7.4): 2.6245
• Log P: 2.6245
• Molar Refractivity: 57.1164 cm^3
• Polarizability: 14.128783 Å^3
• Polar Surface Area: 13.14 Å^2
• Rotatable Bonds: 0

PROPERTIES

Physical Property

• Melting Point: 224-226°C; 224-226°C

Safety Information

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

Product Information

• Purity: 98%; 98+%