[(3-fluorophenyl)methyl]triphenylphosphanium chloride

• ChemBase ID: 95862
• Molecular Formular: C25H21ClFP
• Molecular Mass: 406.8594042
• Monoisotopic Mass: 406.1053432
• SMILES: [P+](c1ccccc1)(c1ccccc1)(c1ccccc1)Cc1cc(ccc1)F.[Cl-]
• Canonical SMILES: Fc1cccc(c1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
• InChI: InChI=1S/C25H21FP.ClH/c26-22-12-10-11-21(19-22)20-27(23-13-4-1-5-14-23,24-15-6-2-7-16-24)25-17-8-3-9-18-25;/h1-19H,20H2;1H/q+1;/p-1
• InChIKey: VOMMJIKCTCQTPY-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-fluorophenyl)methyl]triphenylphosphanium chloride
• IUPAC Traditional name: [(3-fluorophenyl)methyl]triphenylphosphanium chloride
• Synonyms: (3-Fluorobenzyl)(trisphenyl)phosphonium chloride

Database IDs

• MDL Number: MFCD00179768
• PubChem SID: 162082511
• PubChem CID: 2780538

CALCULATED PROPERTIES

• Acid pKa: 16.460875
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.494966
• LogD (pH = 7.4): 6.494966
• Log P: 6.494966
• Molar Refractivity: 112.0502 cm^3
• Polarizability: 43.61076 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant