benzyltriphenylphosphanium; tetrafluoroboranuide

• ChemBase ID: 93386
• Molecular Formular: C25H22BF4P
• Molecular Mass: 440.2205538
• Monoisotopic Mass: 440.14883061
• SMILES: [P+](c1ccccc1)(c1ccccc1)(c1ccccc1)Cc1ccccc1.[B-](F)(F)(F)F
• Canonical SMILES: c1ccc(cc1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.F[B-](F)(F)F
• InChI: InChI=1S/C25H22P.BF4/c1-5-13-22(14-6-1)21-26(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25;2-1(3,4)5/h1-20H,21H2;/q+1;-1
• InChIKey: AJSIYGMNHUOCDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyltriphenylphosphanium; tetrafluoroboranuide
• IUPAC Traditional name: benzyltriphenylphosphanium tetrafluoroborate
• Synonyms: Benzyltriphenylphosphonium tetrafluoroborate

Database IDs

• CAS Number: 31240-52-5
• MDL Number: MFCD01863242
• PubChem SID: 162080071
• PubChem CID: 2733676

CALCULATED PROPERTIES

• Acid pKa: 17.877207
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.352264
• LogD (pH = 7.4): 6.352264
• Log P: 6.352264
• Molar Refractivity: 111.8338 cm^3
• Polarizability: 44.074738 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant