[(4-methoxy-3-nitrophenyl)methyl]triphenylphosphanium

• ChemBase ID: 116888
• Molecular Formular: C26H23NO3P+
• Molecular Mass: 428.439481
• Monoisotopic Mass: 428.14155523
• SMILES: [N+](=O)(c1c(ccc(c1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)OC)[O-]
• Canonical SMILES: COc1ccc(cc1[N+](=O)[O-])C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C26H23NO3P/c1-30-26-18-17-21(19-25(26)27(28)29)20-31(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-19H,20H2,1H3/q+1
• InChIKey: ILRGHSDEFNGNFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-methoxy-3-nitrophenyl)methyl]triphenylphosphanium
• IUPAC Traditional name: [(4-methoxy-3-nitrophenyl)methyl]triphenylphosphanium
• Synonyms: (4-methoxy-3-nitrobenzyl)(triphenyl)phosphonium bromide

Database IDs

• MDL Number: MFCD10574861
• PubChem SID: 162102438
• PubChem CID: 10410311

CALCULATED PROPERTIES

• Acid pKa: 15.115462
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.134577
• LogD (pH = 7.4): 6.134577
• Log P: 6.134577
• Molar Refractivity: 125.6217 cm^3
• Polarizability: 48.288445 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Partition Coefficient: 6.196

Product Information

• Purity: 95+%
• Salt Data: Br-