dimethyl {2-oxo-3-[3-(trifluoromethyl)phenoxy]propyl}phosphonate

• ChemBase ID: 93465
• Molecular Formular: C12H14F3O5P
• Molecular Mass: 326.2055306
• Monoisotopic Mass: 326.05309484
• SMILES: P(=O)(CC(=O)COc1cc(ccc1)C(F)(F)F)(OC)OC
• Canonical SMILES: COP(=O)(CC(=O)COc1cccc(c1)C(F)(F)F)OC
• InChI: InChI=1S/C12H14F3O5P/c1-18-21(17,19-2)8-10(16)7-20-11-5-3-4-9(6-11)12(13,14)15/h3-6H,7-8H2,1-2H3
• InChIKey: MBGWNNJXMYHKQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl {2-oxo-3-[3-(trifluoromethyl)phenoxy]propyl}phosphonate
• IUPAC Traditional name: dimethyl 2-oxo-3-[3-(trifluoromethyl)phenoxy]propylphosphonate
• Synonyms: Dimethyl {2-oxo-3-[3-(trifluoromethyl)phenoxy]propyl}phosphonate

Database IDs

• CAS Number: 54094-19-8
• MDL Number: MFCD09054713
• PubChem SID: 162080150
• PubChem CID: 15003092

CALCULATED PROPERTIES

• Acid pKa: 11.1814575
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.28228
• LogD (pH = 7.4): 2.2822092
• Log P: 2.282281
• Molar Refractivity: 68.0855 cm^3
• Polarizability: 26.395853 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant