1-(2-hydroxyphenyl)-2-(triphenyl-$l^{5}-phosphanylidene)ethan-1-one

• ChemBase ID: 74867
• Molecular Formular: C26H21O2P
• Molecular Mass: 396.417501
• Monoisotopic Mass: 396.12791654
• SMILES: P(=CC(=O)c1ccccc1O)(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: Oc1ccccc1C(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C26H21O2P/c27-25-19-11-10-18-24(25)26(28)20-29(21-12-4-1-5-13-21,22-14-6-2-7-15-22)23-16-8-3-9-17-23/h1-20,27H
• InChIKey: PMSVUDQOUYXZBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxyphenyl)-2-(triphenyl-$l^{5}-phosphanylidene)ethan-1-one
• IUPAC Traditional name: 1-(2-hydroxyphenyl)-2-(triphenyl-$l^{5}-phosphanylidene)ethanone
• Synonyms: (2-Hydroxybenzoylmethylene)triphenylphosphorane

Database IDs

• CAS Number: 81995-11-1
• MDL Number: MFCD00066986
• PubChem SID: 162039785
• PubChem CID: 2724443

CALCULATED PROPERTIES

• Acid pKa: 8.160785
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 7.051555
• LogD (pH = 7.4): 6.9832263
• Log P: 7.0525
• Molar Refractivity: 119.478 cm^3
• Polarizability: 46.44636 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant