dimethyl (2-oxo-3-phenoxypropyl)phosphonate

• ChemBase ID: 74988
• Molecular Formular: C11H15O5P
• Molecular Mass: 258.207561
• Monoisotopic Mass: 258.06571021
• SMILES: P(=O)(OC)(OC)CC(=O)COc1ccccc1
• Canonical SMILES: COP(=O)(CC(=O)COc1ccccc1)OC
• InChI: InChI=1S/C11H15O5P/c1-14-17(13,15-2)9-10(12)8-16-11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3
• InChIKey: NQTSTBMCCAVWOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl (2-oxo-3-phenoxypropyl)phosphonate
• IUPAC Traditional name: dimethyl 2-oxo-3-phenoxypropylphosphonate
• Synonyms: Dimethyl (2-oxo-3-phenoxypropyl)phosphonate; Dimethyl (3-phenoxyacetonyl)phosphonate; (3-苯氧丙酮基)磷酸二甲酯

Database IDs

• CAS Number: 40665-68-7
• MDL Number: MFCD00010225
• PubChem SID: 162039906
• PubChem CID: 580104

CALCULATED PROPERTIES

• Acid pKa: 15.393529
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.403957
• LogD (pH = 7.4): 1.403957
• Log P: 1.403957
• Molar Refractivity: 62.1118 cm^3
• Polarizability: 25.033566 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H15O5P