bromo({[4-(2H3)methoxy-2,3,6-trimethylphenyl]methyl})triphenyl-λ5-phosphane

• ChemBase ID: 173180
• Molecular Formular: C29H30BrOP
• Molecular Mass: 505.425661
• Monoisotopic Mass: 504.12176421
• SMILES: c1(c(cc(c(c1C)CP(c1ccccc1)(c1ccccc1)(c1ccccc1)Br)C)OC)C
• Canonical SMILES: COc1cc(C)c(c(c1C)C)CP(c1ccccc1)(c1ccccc1)(c1ccccc1)Br
• InChI: InChI=1S/C29H30BrOP/c1-22-20-29(31-4)24(3)23(2)28(22)21-32(30,25-14-8-5-9-15-25,26-16-10-6-11-17-26)27-18-12-7-13-19-27/h5-20H,21H2,1-4H3
• InChIKey: WQTRVNBXCGDAKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bromo({[4-(^2H₃)methoxy-2,3,6-trimethylphenyl]methyl})triphenyl-λ^5-phosphane
• IUPAC Traditional name: bromo({[4-(^2H₃)methoxy-2,3,6-trimethylphenyl]methyl})triphenyl-λ^5-phosphane
• Synonyms: (4-Methoxy-2,3,6-trimethylbenzyl)-triphenylphosphonium bromide-d3

Database IDs

• PubChem SID: 164229090
• PubChem CID: 45039736

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 8.9581
• LogD (pH = 7.4): 8.9581
• Log P: 8.9581
• Molar Refractivity: 142.3098 cm^3
• Polarizability: 54.74706 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 - M271002

An intermediate in the synthesis of 13-cis-Acitretin-d3.

REFERENCES

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