[(4-chlorophenyl)methyl]triphenylphosphanium; tetrafluoroboranuide

• ChemBase ID: 93387
• Molecular Formular: C25H21BClF4P
• Molecular Mass: 474.6656138
• Monoisotopic Mass: 474.10985826
• SMILES: [P+](c1ccccc1)(c1ccccc1)(c1ccccc1)Cc1ccc(cc1)Cl.[B-](F)(F)(F)F
• Canonical SMILES: F[B-](F)(F)F.Clc1ccc(cc1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H21ClP.BF4/c26-22-18-16-21(17-19-22)20-27(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25;2-1(3,4)5/h1-19H,20H2;/q+1;-1
• InChIKey: BDQWDDJLXWWBDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-chlorophenyl)methyl]triphenylphosphanium; tetrafluoroboranuide
• IUPAC Traditional name: [(4-chlorophenyl)methyl]triphenylphosphanium tetrafluoroborate
• Synonyms: 4-Chlorobenzyl triphenylphosphonium tetrafluoroborate

Database IDs

• MDL Number: MFCD02093894
• PubChem SID: 162080072
• PubChem CID: 2733910

CALCULATED PROPERTIES

• Acid pKa: 16.290993
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.956309
• LogD (pH = 7.4): 6.956309
• Log P: 6.956309
• Molar Refractivity: 116.6386 cm^3
• Polarizability: 45.843193 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant