3-oxo-3-(2,4,6-trimethylphenyl)propyl phenylphosphinate

• ChemBase ID: 796315
• Molecular Formular: C18H21O3P
• Molecular Mass: 316.331301
• Monoisotopic Mass: 316.12283116
• SMILES: P(=O)(c1ccccc1)OCCC(=O)c1c(cc(cc1C)C)C
• Canonical SMILES: Cc1cc(C)c(c(c1)C)C(=O)CCOP(=O)c1ccccc1
• InChI: InChI=1S/C18H21O3P/c1-13-11-14(2)18(15(3)12-13)17(19)9-10-21-22(20)16-7-5-4-6-8-16/h4-8,11-12,22H,9-10H2,1-3H3
• InChIKey: WZDMBHZMMDMGBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-3-(2,4,6-trimethylphenyl)propyl phenylphosphinate
• IUPAC Traditional name: 3-oxo-3-(2,4,6-trimethylphenyl)propyl phenylphosphinate
• Synonyms: 2,4,6-TriMethylbenzoylethoxyphenylphosphineoxide

Database IDs

• CAS Number: 84434-11-7

CALCULATED PROPERTIES

• Acid pKa: 15.17397
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0642
• LogD (pH = 7.4): 4.0642
• Log P: 4.0642
• Molar Refractivity: 89.6888 cm^3
• Polarizability: 34.733906 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%