(naphthalen-2-ylmethyl)triphenylphosphanium bromide

• ChemBase ID: 83540
• Molecular Formular: C29H24BrP
• Molecular Mass: 483.378621
• Monoisotopic Mass: 482.0798994
• SMILES: [P+](c1ccccc1)(c1ccccc1)(c1ccccc1)Cc1cc2ccccc2cc1.[Br-]
• Canonical SMILES: c1ccc(cc1)[P+](c1ccccc1)(c1ccccc1)Cc1ccc2c(c1)cccc2.[Br-]
• InChI: InChI=1S/C29H24P.BrH/c1-4-14-27(15-5-1)30(28-16-6-2-7-17-28,29-18-8-3-9-19-29)23-24-20-21-25-12-10-11-13-26(25)22-24;/h1-22H,23H2;1H/q+1;/p-1
• InChIKey: DMALTLZROJLLJW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (naphthalen-2-ylmethyl)triphenylphosphanium bromide
• IUPAC Traditional name: (naphthalen-2-ylmethyl)triphenylphosphanium bromide
• Synonyms: (2-Naphthylmethyl)(triphenyl)phosphonium bromide

Database IDs

• MDL Number: MFCD00159394
• PubChem SID: 162070657
• PubChem CID: 2780476

CALCULATED PROPERTIES

• Acid pKa: 17.883297
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.3417406
• LogD (pH = 7.4): 7.3417406
• Log P: 7.3417406
• Molar Refractivity: 128.284 cm^3
• Polarizability: 51.704098 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false