1-(5-fluoro-2-hydroxyphenyl)-2-(triphenyl-λ5-phosphanylidene)ethan-1-one

• ChemBase ID: 169133
• Molecular Formular: C26H20FO2P
• Molecular Mass: 414.4079642
• Monoisotopic Mass: 414.11849473
• SMILES: c1(ccc(c(c1)C(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1)O)F
• Canonical SMILES: Fc1ccc(c(c1)C(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1)O
• InChI: InChI=1S/C26H20FO2P/c27-20-16-17-25(28)24(18-20)26(29)19-30(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-19,28H
• InChIKey: XUVGTEJRTSLISN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-fluoro-2-hydroxyphenyl)-2-(triphenyl-λ^5-phosphanylidene)ethan-1-one
• IUPAC Traditional name: 1-(5-fluoro-2-hydroxyphenyl)-2-(triphenyl-λ^5-phosphanylidene)ethanone
• Synonyms: 1-(5-Fluoro-2-hydroxyphenyl)-2-(triphenyl-λ5-phosphoranylidene)ethanone; 1-(5-Fluoro-2-hydroxyphenyl)-2-(triphenylphosphoranylidene)ethanone

Database IDs

• CAS Number: 797054-15-0
• PubChem SID: 162263265
• PubChem CID: 10319599

CALCULATED PROPERTIES

• Acid pKa: 7.886868
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 7.190226
• LogD (pH = 7.4): 7.069847
• Log P: 7.192
• Molar Refractivity: 119.6944 cm^3
• Polarizability: 46.039665 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Brown Solid

DETAILS

Toronto Research Chemicals - F591900

(-)-Nebivolol intermediate.