[(2-chlorophenyl)methyl]triphenylphosphanium chloride

• ChemBase ID: 82258
• Molecular Formular: C25H21Cl2P
• Molecular Mass: 423.314001
• Monoisotopic Mass: 422.07579266
• SMILES: [P+](c1ccccc1)(c1ccccc1)(c1ccccc1)Cc1c(cccc1)Cl.[Cl-]
• Canonical SMILES: Clc1ccccc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
• InChI: InChI=1S/C25H21ClP.ClH/c26-25-19-11-10-12-21(25)20-27(22-13-4-1-5-14-22,23-15-6-2-7-16-23)24-17-8-3-9-18-24;/h1-19H,20H2;1H/q+1;/p-1
• InChIKey: VRAAQIWOSHYDHE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-chlorophenyl)methyl]triphenylphosphanium chloride
• IUPAC Traditional name: [(2-chlorophenyl)methyl]triphenylphosphanium chloride
• Synonyms: (2-chlorobenzyl)(triphenyl)phosphonium chloride

Database IDs

• MDL Number: MFCD00054629
• PubChem SID: 162069377
• PubChem CID: 2734112

CALCULATED PROPERTIES

• Acid pKa: 16.445667
• 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: 45.8505 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false