[(4-methoxy-2,3,6-trimethylphenyl)methyl]triphenylphosphanium bromide

• ChemBase ID: 173179
• Molecular Formular: C29H30BrOP
• Molecular Mass: 505.425661
• Monoisotopic Mass: 504.12176421
• SMILES: c1(c(cc(c(c1C)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C)OC)C.[Br-]
• Canonical SMILES: COc1cc(C)c(c(c1C)C)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
• InChI: InChI=1S/C29H30OP.BrH/c1-22-20-29(30-4)24(3)23(2)28(22)21-31(25-14-8-5-9-15-25,26-16-10-6-11-17-26)27-18-12-7-13-19-27;/h5-20H,21H2,1-4H3;1H/q+1;/p-1
• InChIKey: IYZVCXOMXVTXGD-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-methoxy-2,3,6-trimethylphenyl)methyl]triphenylphosphanium bromide
• IUPAC Traditional name: [(4-methoxy-2,3,6-trimethylphenyl)methyl]triphenylphosphanium bromide
• Synonyms: [(4-Methoxy-2,3,6-trimethylphenyl)methyl]triphenyl-phosphonium Bromide; (4-Methoxy-2,3,6-trimethylbenzyl)-triphenylphosphonium Bromide

Database IDs

• CAS Number: 54486-05-4
• PubChem SID: 164229089
• PubChem CID: 20143869

CALCULATED PROPERTIES

• Acid pKa: 18.443832
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.734857
• LogD (pH = 7.4): 7.734857
• Log P: 7.734857
• Molar Refractivity: 133.4206 cm^3
• Polarizability: 51.830696 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethanol; Methanol
• Apperance: White Solid

Safety Information

• Storage Warning: At 00C.

DETAILS

Toronto Research Chemicals - M271000

An intermediate in the synthesis of 13-cis-Acitretin.

REFERENCES

• Bestmann, H.J., et al.: Liebigs Ann. Chem., 10, 1740 (1984)