1-(triphenylmethyl)pyridin-1-ium; tetrafluoroboranuide

• ChemBase ID: 137194
• Molecular Formular: C24H20BF4N
• Molecular Mass: 409.2269128
• Monoisotopic Mass: 409.16249293
• SMILES: [B-](F)(F)(F)F.c1ccc(cc1)C(c1ccccc1)(c1ccccc1)[n+]1ccccc1
• Canonical SMILES: c1ccc(cc1)C([n+]1ccccc1)(c1ccccc1)c1ccccc1.F[B-](F)(F)F
• InChI: InChI=1S/C24H20N.BF4/c1-5-13-21(14-6-1)24(22-15-7-2-8-16-22,23-17-9-3-10-18-23)25-19-11-4-12-20-25;2-1(3,4)5/h1-20H;/q+1;-1
• InChIKey: PBUNNYDYPYZWML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(triphenylmethyl)pyridin-1-ium; tetrafluoroboranuide
• IUPAC Traditional name: 1-(triphenylmethyl)pyridin-1-ium tetrafluoroborate
• Synonyms: 1-(Triphenylmethyl)pyridinium tetrafluoroborate; Tritylpyridinium tetrafluoroborate; 1-(三苯甲基)吡啶鎓四氟硼酸盐; 四氟硼酸三苯甲基吡啶鎓

Database IDs

• CAS Number: 26156-84-3
• EC Number: 247-482-0
• MDL Number: MFCD00042587
• Beilstein Number: 3834611
• PubChem SID: 24862035; 162231459
• PubChem CID: 9909412

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.9691602
• LogD (pH = 7.4): 1.9691602
• Log P: 1.9691602
• Molar Refractivity: 105.1067 cm^3
• Polarizability: 40.332783 Å^3
• Polar Surface Area: 3.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175-181 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 96%
• Grade: purum
• Empirical Formula (Hill Notation): C24H20BF4N

DETAILS

Sigma Aldrich - 358908

Packaging
1, 5 g in glass bottle

Sigma Aldrich - 93464

Other Notes
Potent tritylating agent with several advantages over the classical trityl chloride (more reactive, high selectivity, simple manipulations)1,2