[4-(2H3)methyl(4,5,5,5-2H4)pentyl]triphenylphosphanium bromide

• ChemBase ID: 171809
• Molecular Formular: C24H28BrP
• Molecular Mass: 427.356881
• Monoisotopic Mass: 426.11119953
• SMILES: C(CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C.[Br-]
• Canonical SMILES: CC(CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C.[Br-]
• InChI: InChI=1S/C24H28P.BrH/c1-21(2)13-12-20-25(22-14-6-3-7-15-22,23-16-8-4-9-17-23)24-18-10-5-11-19-24;/h3-11,14-19,21H,12-13,20H2,1-2H3;1H/q+1;/p-1
• InChIKey: WZVQDUYONNRCAP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(^2H₃)methyl(4,5,5,5-^2H₄)pentyl]triphenylphosphanium bromide
• IUPAC Traditional name: [4-(^2H₃)methyl(4,5,5,5-^2H₄)pentyl]triphenylphosphanium bromide
• Synonyms: (4-Methylpentyl)triphenyl-phosphonium-d7 Bromide; (4-Methylpentyl)triphenylphosphonium-d7 Bromide; Isohexyltriphenylphosphonium-d7 Bromide

Database IDs

• PubChem SID: 164227719
• PubChem CID: 71749565

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.6832776
• LogD (pH = 7.4): 6.6832776
• Log P: 6.6832776
• Molar Refractivity: 110.2444 cm^3
• Polarizability: 43.66885 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane

DETAILS

Toronto Research Chemicals - I819622

labelled Wittig reagent.

REFERENCES

• Tsuchida, K., et al.: J. Med. Chem., 49, 80 (2006)