[(4-octylphenyl)methyl]triphenylphosphanium

• ChemBase ID: 118849
• Molecular Formular: C33H38P+
• Molecular Mass: 465.628581
• Monoisotopic Mass: 465.27111285
• SMILES: [P+](Cc1ccc(cc1)CCCCCCCC)(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: CCCCCCCCc1ccc(cc1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C33H38P/c1-2-3-4-5-6-10-17-29-24-26-30(27-25-29)28-34(31-18-11-7-12-19-31,32-20-13-8-14-21-32)33-22-15-9-16-23-33/h7-9,11-16,18-27H,2-6,10,17,28H2,1H3/q+1
• InChIKey: XIZGKIHZYWWFDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-octylphenyl)methyl]triphenylphosphanium
• IUPAC Traditional name: [(4-octylphenyl)methyl]triphenylphosphanium
• Synonyms: (4-octylbenzyl)(triphenyl)phosphonium chloride

Database IDs

• MDL Number: MFCD14584934
• PubChem SID: 162103187
• PubChem CID: 21273120

CALCULATED PROPERTIES

• Acid pKa: 16.587059
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 9.977666
• LogD (pH = 7.4): 9.977666
• Log P: 9.977666
• Molar Refractivity: 149.082 cm^3
• Polarizability: 58.766357 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Partition Coefficient: 9.695

Product Information

• Purity: 95+%
• Salt Data: Cl-