(2-oxo-2-phenylethyl)triphenylphosphanium chloride

• ChemBase ID: 74851
• Molecular Formular: C26H22ClOP
• Molecular Mass: 416.879041
• Monoisotopic Mass: 416.10967963
• SMILES: [P+](c1ccccc1)(c1ccccc1)(c1ccccc1)CC(=O)c1ccccc1.[Cl-]
• Canonical SMILES: O=C(c1ccccc1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
• InChI: InChI=1S/C26H22OP.ClH/c27-26(22-13-5-1-6-14-22)21-28(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25;/h1-20H,21H2;1H/q+1;/p-1
• InChIKey: OWTCGJRBQMOICX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-oxo-2-phenylethyl)triphenylphosphanium chloride
• IUPAC Traditional name: (2-oxo-2-phenylethyl)triphenylphosphanium chloride
• Synonyms: (Benzoylmethyl)triphenylphosphonium chloride

Database IDs

• CAS Number: 1678-18-8
• MDL Number: MFCD00054630
• PubChem SID: 162039769
• PubChem CID: 353444

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.652457
• LogD (pH = 7.4): 5.652457
• Log P: 5.652457
• Molar Refractivity: 117.2213 cm^3
• Polarizability: 45.90232 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant