[(4-methoxyphenyl)methyl]triphenylphosphanium bromide

• ChemBase ID: 84771
• Molecular Formular: C26H24BrOP
• Molecular Mass: 463.345921
• Monoisotopic Mass: 462.07481402
• SMILES: O(c1ccc(cc1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C.[Br-]
• Canonical SMILES: COc1ccc(cc1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
• InChI: InChI=1S/C26H24OP.BrH/c1-27-23-19-17-22(18-20-23)21-28(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26;/h2-20H,21H2,1H3;1H/q+1;/p-1
• InChIKey: PEYHLQVYIVLMJF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-methoxyphenyl)methyl]triphenylphosphanium bromide
• IUPAC Traditional name: [(4-methoxyphenyl)methyl]triphenylphosphanium bromide
• Synonyms: (4-Methoxybenzyl)tris(phenyl)phosphonium bromide

Database IDs

• CAS Number: 1530-38-7
• MDL Number: MFCD00853550
• PubChem SID: 162071887
• PubChem CID: 2734885

CALCULATED PROPERTIES

• Acid pKa: 17.0569
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.194593
• LogD (pH = 7.4): 6.194593
• Log P: 6.194593
• Molar Refractivity: 118.297 cm^3
• Polarizability: 46.532074 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant