[(3-methoxyphenyl)methyl]triphenylphosphanium chloride

• ChemBase ID: 294408
• Molecular Formular: C26H24ClOP
• Molecular Mass: 418.894921
• Monoisotopic Mass: 418.1253297
• SMILES: [Cl-].COc1cccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1
• Canonical SMILES: COc1cccc(c1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
• InChI: InChI=1S/C26H24OP.ClH/c1-27-23-13-11-12-22(20-23)21-28(24-14-5-2-6-15-24,25-16-7-3-8-17-25)26-18-9-4-10-19-26;/h2-20H,21H2,1H3;1H/q+1;/p-1
• InChIKey: DPYDLIVUYPUXBV-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-methoxyphenyl)methyl]triphenylphosphanium chloride
• IUPAC Traditional name: [(3-methoxyphenyl)methyl]triphenylphosphanium chloride
• Synonyms: (3-Methoxybenzyl)triphenylphosphonium chloride

Database IDs

• CAS Number: 18880-05-2
• MDL Number: MFCD09836189
• PubChem SID: 180679939
• PubChem CID: 11407464

CALCULATED PROPERTIES

• Acid pKa: 17.339151
• 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: 46.532124 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%